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

C10H12ClN3O4S — CID 79686245

IUPAC4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N[C@@H]1CCNC1
InChIInChI=1S/C10H12ClN3O4S/c11-7-1-2-10(9(5-7)14(15)16)19(17,18)13-8-3-4-12-6-8/h1-2,5,8,12-13H,3-4,6H2/t8-/m1/s1
InChIKeyWZSXYOPQWXZLQE-MRVPVSSYSA-N
MW305.74 g/mol
LogP0.89
Rot. Bonds4

About 4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide

4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 79686245) has the molecular formula C10H12ClN3O4S and a molecular weight of 305.74 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
PubChem CID79686245
Molecular FormulaC10H12ClN3O4S
Molecular Weight305.74 g/mol
Exact Mass305.02
IUPAC Name4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N[C@@H]1CCNC1
InChIInChI=1S/C10H12ClN3O4S/c11-7-1-2-10(9(5-7)14(15)16)19(17,18)13-8-3-4-12-6-8/h1-2,5,8,12-13H,3-4,6H2/t8-/m1/s1
InChIKeyWZSXYOPQWXZLQE-MRVPVSSYSA-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

4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456
4-fluoro-2-nitro-N-piperidin-3-ylbenzenesulfonamide
CID 63321601
N-(3-aminocyclobutyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43597678
2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 104861916
2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685707
2-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723641
4-chloro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
CID 62380630
2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686161
5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 120585645
N-(2-aminocyclopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43596895
N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide
CID 61037370

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide (CID 79686245) is 4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide is O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N[C@@H]1CCNC1.
What is the InChIKey of 4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is WZSXYOPQWXZLQE-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12ClN3O4S/c11-7-1-2-10(9(5-7)14(15)16)19(17,18)13-8-3-4-12-6-8/h1-2,5,8,12-13H,3-4,6H2/t8-/m1/s1.
What are the key properties of 4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide?
4-chloro-2-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 4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 79686245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).