2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride

C12H17Cl2N3O4S — CID 120723457

IUPAC2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)NCC[C@H]2CCCN2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O4S.ClH/c13-11-8-10(16(17)18)3-4-12(11)21(19,20)15-7-5-9-2-1-6-14-9;/h3-4,8-9,14-15H,1-2,5-7H2;1H/t9-;/m1./s1
InChIKeyZGSGDNBVQXLSKC-SBSPUUFOSA-N
MW370.26 g/mol
LogP2.09
Rot. Bonds6

About 2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride

2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 120723457) has the molecular formula C12H17Cl2N3O4S and a molecular weight of 370.26 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
PubChem CID120723457
Molecular FormulaC12H17Cl2N3O4S
Molecular Weight370.26 g/mol
Exact Mass369.03
IUPAC Name2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)NCC[C@H]2CCCN2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O4S.ClH/c13-11-8-10(16(17)18)3-4-12(11)21(19,20)15-7-5-9-2-1-6-14-9;/h3-4,8-9,14-15H,1-2,5-7H2;1H/t9-;/m1./s1
InChIKeyZGSGDNBVQXLSKC-SBSPUUFOSA-N
XLogP2.09
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride 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-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972697
4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 57035740
4-bromo-2-chloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972468
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977121
2-chloro-N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607127
3,4-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723468
2,5-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972576
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972674
2-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974535
3-fluoro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794131
2-chloro-4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994665

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride (CID 120723457) is 2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1ccc(S(=O)(=O)NCC[C@H]2CCCN2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is ZGSGDNBVQXLSKC-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H16ClN3O4S.ClH/c13-11-8-10(16(17)18)3-4-12(11)21(19,20)15-7-5-9-2-1-6-14-9;/h3-4,8-9,14-15H,1-2,5-7H2;1H/t9-;/m1./s1.
What are the key properties of 2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride?
2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 370.26 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120723457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).