4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide

C18H19N5O4S — CID 118732541

IUPAC4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C18H19N5O4S/c1-14-7-9-17(10-8-14)28(26,27)21-16(11-15-5-3-2-4-6-15)12-22-13-19-18(20-22)23(24)25/h2-10,13,16,21H,11-12H2,1H3
InChIKeyAFGUOEGQVXDRJH-UHFFFAOYSA-N
MW401.45 g/mol
LogP2.08
Rot. Bonds8

About 4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide

4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide (PubChem CID 118732541) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide
PubChem CID118732541
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C18H19N5O4S/c1-14-7-9-17(10-8-14)28(26,27)21-16(11-15-5-3-2-4-6-15)12-22-13-19-18(20-22)23(24)25/h2-10,13,16,21H,11-12H2,1H3
InChIKeyAFGUOEGQVXDRJH-UHFFFAOYSA-N
XLogP2.08
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.08
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

4-Methyl-N-[2-(3-nitro-[1,2,4]triazol-1-yl)-ethyl]-benzenesulfonamide
CID 672003
N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 3129015
N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 3143102
N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-phenylbenzenesulfonamide
CID 51031051
N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 60155727
N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 60155728
N-[4-(3-nitro-1,2,4-triazol-1-yl)butyl]-4-(trifluoromethyl)benzenesulfonamide
CID 60155729
4-methyl-N-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]benzenesulfonamide
CID 60155733
4-Methyl-N-(2-[1,2,4]triazol-1-yl-propyl)-benzenesulfonamide
CID 6499838
3,4-Dimethyl-N-(2-[1,2,4]triazol-1-yl-propyl)-benzenesulfonamide
CID 6499840
3,4-dimethyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 15943547
(3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine
CID 95326111

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide (CID 118732541) is 4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)Cn2cnc([N+](=O)[O-])n2)cc1.
What is the InChIKey of 4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide?
The InChIKey is AFGUOEGQVXDRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-14-7-9-17(10-8-14)28(26,27)21-16(11-15-5-3-2-4-6-15)12-22-13-19-18(20-22)23(24)25/h2-10,13,16,21H,11-12H2,1H3.
What are the key properties of 4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide?
4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide has a molecular weight of 401.45 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 118732541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).