N-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene

C56H50N4O12S6 — CID 162165374

IUPACN-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene
SMILESO=S(=O)(Cc1cccc(CS(=O)(=O)c2ccccc2)c1)c1ccccc1.O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1.O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18O4S2.2C18H16N2O4S2/c21-25(22,19-10-3-1-4-11-19)15-17-8-7-9-18(14-17)16-26(23,24)20-12-5-2-6-13-20;21-25(22,15-9-3-1-4-10-15)19-17-13-7-8-14-18(17)20-26(23,24)16-11-5-2-6-12-16;21-25(22,17-7-3-1-4-8-17)19-15-11-13-16(14-12-15)20-26(23,24)18-9-5-2-6-10-18/h1-14H,15-16H2;2*1-14,19-20H
InChIKeyZNAZMTHXYACPBZ-UHFFFAOYSA-N
MW1163.43 g/mol
LogP10.21
Rot. Bonds18

About N-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene

N-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene (PubChem CID 162165374) has the molecular formula C56H50N4O12S6 and a molecular weight of 1163.43 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene.

Molecular Properties

Compound NameN-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene
PubChem CID162165374
Molecular FormulaC56H50N4O12S6
Molecular Weight1163.43 g/mol
Exact Mass1162.17
IUPAC NameN-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene
SMILESO=S(=O)(Cc1cccc(CS(=O)(=O)c2ccccc2)c1)c1ccccc1.O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1.O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18O4S2.2C18H16N2O4S2/c21-25(22,19-10-3-1-4-11-19)15-17-8-7-9-18(14-17)16-26(23,24)20-12-5-2-6-13-20;21-25(22,15-9-3-1-4-10-15)19-17-13-7-8-14-18(17)20-26(23,24)16-11-5-2-6-12-16;21-25(22,17-7-3-1-4-8-17)19-15-11-13-16(14-12-15)20-26(23,24)18-9-5-2-6-10-18/h1-14H,15-16H2;2*1-14,19-20H
InChIKeyZNAZMTHXYACPBZ-UHFFFAOYSA-N
XLogP10.21
TPSA252.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.43
LogP ≤ 510.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(sulfamoylmethyl)phenyl]benzenesulfonamide
CID 51097761
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
N-(3-benzylphenyl)benzenesulfonamide
CID 3258853
N-[3-(chloromethyl)phenyl]benzenesulfonamide
CID 65033363
N-[5-(benzenesulfonamido)naphthalen-1-yl]benzenesulfonamide
CID 3389796
4-(benzenesulfonamido)-N-(2-phenylethyl)benzenesulfonamide
CID 5222462
4-ethylsulfonyl-N-phenylbenzenesulfonamide
CID 87026098
N-(3-propylphenyl)benzenesulfonamide
CID 71064838
N-(2-iodophenyl)benzenesulfonamide
CID 632219
1-benzylsulfonyl-3-iodobenzene
CID 145226686
N-[4-(3-phenylmethoxyphenyl)phenyl]benzenesulfonamide
CID 70194773
4-(benzenesulfonamido)-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 3385972

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene?
The IUPAC name of N-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene (CID 162165374) is N-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene.
What is the SMILES notation for N-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene?
The canonical SMILES for N-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene is O=S(=O)(Cc1cccc(CS(=O)(=O)c2ccccc2)c1)c1ccccc1.O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1.O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene?
The InChIKey is ZNAZMTHXYACPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S2.2C18H16N2O4S2/c21-25(22,19-10-3-1-4-11-19)15-17-8-7-9-18(14-17)16-26(23,24)20-12-5-2-6-13-20;21-25(22,15-9-3-1-4-10-15)19-17-13-7-8-14-18(17)20-26(23,24)16-11-5-2-6-12-16;21-25(22,17-7-3-1-4-8-17)19-15-11-13-16(14-12-15)20-26(23,24)18-9-5-2-6-10-18/h1-14H,15-16H2;2*1-14,19-20H.
What are the key properties of N-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene?
N-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene has a molecular weight of 1163.43 g/mol, XLogP of 10.21, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonamido)phenyl]benzenesulfonamide;N-[4-(benzenesulfonamido)phenyl]benzenesulfonamide;1,3-bis(benzenesulfonylmethyl)benzene is sourced from PubChem (CID 162165374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).