2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride

C12H17Cl2N3O4S — CID 119977121

IUPAC2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCNC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O4S.ClH/c13-11-7-10(16(17)18)1-2-12(11)21(19,20)15-6-4-9-3-5-14-8-9;/h1-2,7,9,14-15H,3-6,8H2;1H
InChIKeyQVMNVKWDVIFUDB-UHFFFAOYSA-N
MW370.26 g/mol
LogP1.95
Rot. Bonds6

About 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride

2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride (PubChem CID 119977121) has the molecular formula C12H17Cl2N3O4S and a molecular weight of 370.26 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
PubChem CID119977121
Molecular FormulaC12H17Cl2N3O4S
Molecular Weight370.26 g/mol
Exact Mass369.03
IUPAC Name2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCNC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O4S.ClH/c13-11-7-10(16(17)18)1-2-12(11)21(19,20)15-6-4-9-3-5-14-8-9;/h1-2,7,9,14-15H,3-6,8H2;1H
InChIKeyQVMNVKWDVIFUDB-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
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'}

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Related Compounds

2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624350
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622331
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723457
2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119535731
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
2-chloro-4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994665
2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622156
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
2,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977169
2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 66095966

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride (CID 119977121) is 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCNC2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The InChIKey is QVMNVKWDVIFUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S.ClH/c13-11-7-10(16(17)18)1-2-12(11)21(19,20)15-6-4-9-3-5-14-8-9;/h1-2,7,9,14-15H,3-6,8H2;1H.
What are the key properties of 2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride has a molecular weight of 370.26 g/mol, XLogP of 1.95, 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-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119977121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).