2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride

C14H22ClN3O4S — CID 119977376

IUPAC2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)NCCC2CCNC2)c1C.Cl
InChIInChI=1S/C14H21N3O4S.ClH/c1-10-3-4-13(17(18)19)14(11(10)2)22(20,21)16-8-6-12-5-7-15-9-12;/h3-4,12,15-16H,5-9H2,1-2H3;1H
InChIKeyUBUXYCXKRTXFFQ-UHFFFAOYSA-N
MW363.87 g/mol
LogP1.91
Rot. Bonds6

About 2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride

2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride (PubChem CID 119977376) has the molecular formula C14H22ClN3O4S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
PubChem CID119977376
Molecular FormulaC14H22ClN3O4S
Molecular Weight363.87 g/mol
Exact Mass363.10
IUPAC Name2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)NCCC2CCNC2)c1C.Cl
InChIInChI=1S/C14H21N3O4S.ClH/c1-10-3-4-13(17(18)19)14(11(10)2)22(20,21)16-8-6-12-5-7-15-9-12;/h3-4,12,15-16H,5-9H2,1-2H3;1H
InChIKeyUBUXYCXKRTXFFQ-UHFFFAOYSA-N
XLogP1.91
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 51.91
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

2,3,5,6-tetramethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623439
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977230
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979216
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191
2,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977169
N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119979084
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977121
2,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623443
4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98571467
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride (CID 119977376) is 2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride is Cc1ccc([N+](=O)[O-])c(S(=O)(=O)NCCC2CCNC2)c1C.Cl.
What is the InChIKey of 2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
The InChIKey is UBUXYCXKRTXFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S.ClH/c1-10-3-4-13(17(18)19)14(11(10)2)22(20,21)16-8-6-12-5-7-15-9-12;/h3-4,12,15-16H,5-9H2,1-2H3;1H.
What are the key properties of 2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride?
2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride has a molecular weight of 363.87 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119977376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).