2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide

C18H16N4O4S — CID 47062867

IUPAC2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide
SMILESCc1nccc(-c2cccc(NS(=O)(=O)c3c(C)cccc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C18H16N4O4S/c1-12-5-3-8-17(22(23)24)18(12)27(25,26)21-15-7-4-6-14(11-15)16-9-10-19-13(2)20-16/h3-11,21H,1-2H3
InChIKeyRTMPHIVCOVMJRC-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.47
Rot. Bonds5

About 2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide

2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide (PubChem CID 47062867) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide
PubChem CID47062867
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide
SMILESCc1nccc(-c2cccc(NS(=O)(=O)c3c(C)cccc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C18H16N4O4S/c1-12-5-3-8-17(22(23)24)18(12)27(25,26)21-15-7-4-6-14(11-15)16-9-10-19-13(2)20-16/h3-11,21H,1-2H3
InChIKeyRTMPHIVCOVMJRC-UHFFFAOYSA-N
XLogP3.47
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 3856814
N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 39833676
N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 55731702
2,5-dichloro-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 39000746
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2819593
2-hydroxy-5-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 71886439
2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 52699412
N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532770
N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 75392215
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 52698717
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 39833657

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide (CID 47062867) is 2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide is Cc1nccc(-c2cccc(NS(=O)(=O)c3c(C)cccc3[N+](=O)[O-])c2)n1.
What is the InChIKey of 2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide?
The InChIKey is RTMPHIVCOVMJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-12-5-3-8-17(22(23)24)18(12)27(25,26)21-15-7-4-6-14(11-15)16-9-10-19-13(2)20-16/h3-11,21H,1-2H3.
What are the key properties of 2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide?
2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide has a molecular weight of 384.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide is sourced from PubChem (CID 47062867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).