2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide

C16H15N5O4S — CID 136519382

IUPAC2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccc(-n2cnnc2C)c1
InChIInChI=1S/C16H15N5O4S/c1-11-8-15(21(22)23)6-7-16(11)26(24,25)19-13-4-3-5-14(9-13)20-10-17-18-12(20)2/h3-10,19H,1-2H3
InChIKeyQSDDQHPXYIKNHU-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.59
Rot. Bonds5

About 2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide

2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide (PubChem CID 136519382) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide
PubChem CID136519382
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccc(-n2cnnc2C)c1
InChIInChI=1S/C16H15N5O4S/c1-11-8-15(21(22)23)6-7-16(11)26(24,25)19-13-4-3-5-14(9-13)20-10-17-18-12(20)2/h3-10,19H,1-2H3
InChIKeyQSDDQHPXYIKNHU-UHFFFAOYSA-N
XLogP2.59
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-methyl-5-nitro-N-(3-pyrazol-1-ylphenyl)benzenesulfonamide
CID 55700067
1,5-dimethyl-N-(3-nitrophenyl)pyrazole-4-sulfonamide
CID 22774102
2-methyl-5-nitro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635945
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
4-methoxy-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide
CID 94618191
5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide
CID 154751509
N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 16962790
2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
CID 24510066
azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
2-bromo-N-(3-nitrophenyl)benzenesulfonamide
CID 26952317
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide (CID 136519382) is 2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cccc(-n2cnnc2C)c1.
What is the InChIKey of 2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is QSDDQHPXYIKNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-11-8-15(21(22)23)6-7-16(11)26(24,25)19-13-4-3-5-14(9-13)20-10-17-18-12(20)2/h3-10,19H,1-2H3.
What are the key properties of 2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide?
2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 373.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 136519382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).