2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

C10H10ClN5O4S — CID 64531114

IUPAC2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C10H10ClN5O4S/c11-8-5-7(16(17)18)1-2-9(8)21(19,20)14-4-3-10-12-6-13-15-10/h1-2,5-6,14H,3-4H2,(H,12,13,15)
InChIKeySZWNGHGPHZNJSM-UHFFFAOYSA-N
MW331.74 g/mol
LogP0.89
Rot. Bonds6

About 2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 64531114) has the molecular formula C10H10ClN5O4S and a molecular weight of 331.74 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID64531114
Molecular FormulaC10H10ClN5O4S
Molecular Weight331.74 g/mol
Exact Mass331.01
IUPAC Name2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C10H10ClN5O4S/c11-8-5-7(16(17)18)1-2-9(8)21(19,20)14-4-3-10-12-6-13-15-10/h1-2,5-6,14H,3-4H2,(H,12,13,15)
InChIKeySZWNGHGPHZNJSM-UHFFFAOYSA-N
XLogP0.89
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 50.89
H-Bond Donors ≤ 52
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'}

Analyze 2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64525550
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547363
4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531775
2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64532051
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
2-chloro-5-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106067992
4-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 64531519
3,5-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529701
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 64530676
2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723457
4-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60982560
3-amino-2-bromo-5-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64519149

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 64531114) is 2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2ncn[nH]2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is SZWNGHGPHZNJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O4S/c11-8-5-7(16(17)18)1-2-9(8)21(19,20)14-4-3-10-12-6-13-15-10/h1-2,5-6,14H,3-4H2,(H,12,13,15).
What are the key properties of 2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 331.74 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 64531114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).