ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide

C114H176N8O13S4 — CID 159537526

IUPACethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ccnc(C)c2)cc1.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ccncc2C)cc1.O=C(c1cc[n+]([O-])cc1)c1ccccc1NS(=O)(=O)c1ccccc1.O=C(c1ccncc1)c1ccccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/2C21H20N2O3S.C18H14N2O4S.C18H14N2O3S.18C2H6/c1-14-4-7-18(8-5-14)27(25,26)23-20-9-6-15(2)12-19(20)21(24)17-10-11-22-16(3)13-17;1-14-4-7-17(8-5-14)27(25,26)23-20-9-6-15(2)12-19(20)21(24)18-10-11-22-13-16(18)3;21-18(14-10-12-20(22)13-11-14)16-8-4-5-9-17(16)19-25(23,24)15-6-2-1-3-7-15;21-18(14-10-12-19-13-11-14)16-8-4-5-9-17(16)20-24(22,23)15-6-2-1-3-7-15;18*1-2/h2*4-13,23H,1-3H3;1-13,19H;1-13,20H;18*1-2H3
InChIKeyMDTXRFCBOFFNMP-UHFFFAOYSA-N
MW1994.97 g/mol
LogP32.01
Rot. Bonds20

About ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide

ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide (PubChem CID 159537526) has the molecular formula C114H176N8O13S4 and a molecular weight of 1994.97 g/mol. Its IUPAC name is ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Nameethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide
PubChem CID159537526
Molecular FormulaC114H176N8O13S4
Molecular Weight1994.97 g/mol
Exact Mass1993.22
IUPAC Nameethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ccnc(C)c2)cc1.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ccncc2C)cc1.O=C(c1cc[n+]([O-])cc1)c1ccccc1NS(=O)(=O)c1ccccc1.O=C(c1ccncc1)c1ccccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/2C21H20N2O3S.C18H14N2O4S.C18H14N2O3S.18C2H6/c1-14-4-7-18(8-5-14)27(25,26)23-20-9-6-15(2)12-19(20)21(24)17-10-11-22-16(3)13-17;1-14-4-7-17(8-5-14)27(25,26)23-20-9-6-15(2)12-19(20)21(24)18-10-11-22-13-16(18)3;21-18(14-10-12-20(22)13-11-14)16-8-4-5-9-17(16)19-25(23,24)15-6-2-1-3-7-15;21-18(14-10-12-19-13-11-14)16-8-4-5-9-17(16)20-24(22,23)15-6-2-1-3-7-15;18*1-2/h2*4-13,23H,1-3H3;1-13,19H;1-13,20H;18*1-2H3
InChIKeyMDTXRFCBOFFNMP-UHFFFAOYSA-N
XLogP32.01
TPSA318.57 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001994.97
LogP ≤ 532.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827667
N-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827672
N-[2-(1-methoxy-2-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide
CID 58119021
4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 58646043
4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide
CID 59788588
4-methyl-N-[4-methyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 59788591
4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide
CID 59788620
4-methyl-N-[4-methyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 59788633
4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 59788756
4-methyl-N-[4-methyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 59788760
4-methyl-N-[4-methyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 59788773
N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;ethane
CID 90803216

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide (CID 159537526) is ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ccnc(C)c2)cc1.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2ccncc2C)cc1.O=C(c1cc[n+]([O-])cc1)c1ccccc1NS(=O)(=O)c1ccccc1.O=C(c1ccncc1)c1ccccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is MDTXRFCBOFFNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20N2O3S.C18H14N2O4S.C18H14N2O3S.18C2H6/c1-14-4-7-18(8-5-14)27(25,26)23-20-9-6-15(2)12-19(20)21(24)17-10-11-22-16(3)13-17;1-14-4-7-17(8-5-14)27(25,26)23-20-9-6-15(2)12-19(20)21(24)18-10-11-22-13-16(18)3;21-18(14-10-12-20(22)13-11-14)16-8-4-5-9-17(16)19-25(23,24)15-6-2-1-3-7-15;21-18(14-10-12-19-13-11-14)16-8-4-5-9-17(16)20-24(22,23)15-6-2-1-3-7-15;18*1-2/h2*4-13,23H,1-3H3;1-13,19H;1-13,20H;18*1-2H3.
What are the key properties of ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide?
ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 1994.97 g/mol, XLogP of 32.01, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-N-[4-methyl-2-(2-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;4-methyl-N-[4-methyl-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide;N-[2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 159537526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).