2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide

C11H12ClN5O4S — CID 95173818

IUPAC2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
SMILESC[C@H](Cn1cncn1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12ClN5O4S/c1-8(5-16-7-13-6-14-16)15-22(20,21)11-3-2-9(17(18)19)4-10(11)12/h2-4,6-8,15H,5H2,1H3/t8-/m1/s1
InChIKeyFLKLJNUVGVPSID-MRVPVSSYSA-N
MW345.77 g/mol
LogP1.21
Rot. Bonds6

About 2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide

2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide (PubChem CID 95173818) has the molecular formula C11H12ClN5O4S and a molecular weight of 345.77 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
PubChem CID95173818
Molecular FormulaC11H12ClN5O4S
Molecular Weight345.77 g/mol
Exact Mass345.03
IUPAC Name2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
SMILESC[C@H](Cn1cncn1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12ClN5O4S/c1-8(5-16-7-13-6-14-16)15-22(20,21)11-3-2-9(17(18)19)4-10(11)12/h2-4,6-8,15H,5H2,1H3/t8-/m1/s1
InChIKeyFLKLJNUVGVPSID-MRVPVSSYSA-N
XLogP1.21
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 51.21
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

5-chloro-4-fluoro-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
CID 166183515
N-[1-(4-chlorobenzyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzenesulfonamide
CID 4770452
N-[1-(2-chlorobenzyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzenesulfonamide
CID 4771332
N-[1-(3-chlorobenzyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzenesulfonamide
CID 4771467
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzenesulfonamide
CID 7667508
5-chloro-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
CID 53599285
2-chloro-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
CID 53603213
4-chloro-2-nitro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 56511951
4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539392
2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitrobenzenesulfonamide
CID 60745738
2-chloro-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60981877
4-amino-2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127767

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide (CID 95173818) is 2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide is C[C@H](Cn1cncn1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is FLKLJNUVGVPSID-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12ClN5O4S/c1-8(5-16-7-13-6-14-16)15-22(20,21)11-3-2-9(17(18)19)4-10(11)12/h2-4,6-8,15H,5H2,1H3/t8-/m1/s1.
What are the key properties of 2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide?
2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 345.77 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 95173818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).