3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide

C16H14ClN5O4S — CID 43069570

IUPAC3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccc(-c3nncn3C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN5O4S/c1-10-14(17)7-13(8-15(10)22(23)24)27(25,26)20-12-5-3-11(4-6-12)16-19-18-9-21(16)2/h3-9,20H,1-2H3
InChIKeyOYADQHPPXOOXLN-UHFFFAOYSA-N
MW407.84 g/mol
LogP3.15
Rot. Bonds5

About 3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide

3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide (PubChem CID 43069570) has the molecular formula C16H14ClN5O4S and a molecular weight of 407.84 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide
PubChem CID43069570
Molecular FormulaC16H14ClN5O4S
Molecular Weight407.84 g/mol
Exact Mass407.05
IUPAC Name3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccc(-c3nncn3C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN5O4S/c1-10-14(17)7-13(8-15(10)22(23)24)27(25,26)20-12-5-3-11(4-6-12)16-19-18-9-21(16)2/h3-9,20H,1-2H3
InChIKeyOYADQHPPXOOXLN-UHFFFAOYSA-N
XLogP3.15
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 53.15
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

3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8514887
3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide
CID 18289582
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 47783759
2,4,6-trimethyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 43069543
3-chloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 24663047
3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide
CID 27993350
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 33010320
3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 75534001
4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide
CID 16961203

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide (CID 43069570) is 3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)Nc2ccc(-c3nncn3C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide?
The InChIKey is OYADQHPPXOOXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O4S/c1-10-14(17)7-13(8-15(10)22(23)24)27(25,26)20-12-5-3-11(4-6-12)16-19-18-9-21(16)2/h3-9,20H,1-2H3.
What are the key properties of 3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide?
3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide has a molecular weight of 407.84 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 43069570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).