2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide

C10H12ClN3O4S — CID 79685707

IUPAC2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N[C@@H]2CCNC2)c1
InChIInChI=1S/C10H12ClN3O4S/c11-9-2-1-8(14(15)16)5-10(9)19(17,18)13-7-3-4-12-6-7/h1-2,5,7,12-13H,3-4,6H2/t7-/m1/s1
InChIKeyYQDDEMWBFLGDRR-SSDOTTSWSA-N
MW305.74 g/mol
LogP0.89
Rot. Bonds4

About 2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide

2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 79685707) has the molecular formula C10H12ClN3O4S and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
PubChem CID79685707
Molecular FormulaC10H12ClN3O4S
Molecular Weight305.74 g/mol
Exact Mass305.02
IUPAC Name2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N[C@@H]2CCNC2)c1
InChIInChI=1S/C10H12ClN3O4S/c11-9-2-1-8(14(15)16)5-10(9)19(17,18)13-7-3-4-12-6-7/h1-2,5,7,12-13H,3-4,6H2/t7-/m1/s1
InChIKeyYQDDEMWBFLGDRR-SSDOTTSWSA-N
XLogP0.89
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 50.89
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-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
2-chloro-N-cyclohexyl-5-nitrobenzenesulfonamide
CID 4115562
2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 104861916
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 80703952
4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
CID 119967031
4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119967030
2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624350
4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686245
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide
CID 43389408
2-chloro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967181
5-nitro-N-pyrrolidin-3-ylpyridine-2-sulfonamide
CID 71635717

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide (CID 79685707) is 2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N[C@@H]2CCNC2)c1.
What is the InChIKey of 2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is YQDDEMWBFLGDRR-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12ClN3O4S/c11-9-2-1-8(14(15)16)5-10(9)19(17,18)13-7-3-4-12-6-7/h1-2,5,7,12-13H,3-4,6H2/t7-/m1/s1.
What are the key properties of 2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 305.74 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 79685707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).