2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

C10H11Cl2N3O4S — CID 104861916

IUPAC2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)N[C@H]2CCNC2)c1Cl
InChIInChI=1S/C10H11Cl2N3O4S/c11-7-1-2-8(9(12)10(7)15(16)17)20(18,19)14-6-3-4-13-5-6/h1-2,6,13-14H,3-5H2/t6-/m0/s1
InChIKeyYGHAHQHSWKJQBJ-LURJTMIESA-N
MW340.19 g/mol
LogP1.54
Rot. Bonds4

About 2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 104861916) has the molecular formula C10H11Cl2N3O4S and a molecular weight of 340.19 g/mol. Its IUPAC name is 2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
PubChem CID104861916
Molecular FormulaC10H11Cl2N3O4S
Molecular Weight340.19 g/mol
Exact Mass338.98
IUPAC Name2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)N[C@H]2CCNC2)c1Cl
InChIInChI=1S/C10H11Cl2N3O4S/c11-7-1-2-8(9(12)10(7)15(16)17)20(18,19)14-6-3-4-13-5-6/h1-2,6,13-14H,3-5H2/t6-/m0/s1
InChIKeyYGHAHQHSWKJQBJ-LURJTMIESA-N
XLogP1.54
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 51.54
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-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685707
4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686245
2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79684857
2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
2-chloro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119967181
4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
CID 119967031
2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 80703952
4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119967030
5-nitro-N-pyrrolidin-3-ylpyridine-2-sulfonamide
CID 71635717
2-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723641
4-fluoro-2-nitro-N-piperidin-3-ylbenzenesulfonamide
CID 63321601

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (CID 104861916) is 2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is O=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)N[C@H]2CCNC2)c1Cl.
What is the InChIKey of 2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is YGHAHQHSWKJQBJ-LURJTMIESA-N. The full InChI is InChI=1S/C10H11Cl2N3O4S/c11-7-1-2-8(9(12)10(7)15(16)17)20(18,19)14-6-3-4-13-5-6/h1-2,6,13-14H,3-5H2/t6-/m0/s1.
What are the key properties of 2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 340.19 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-nitro-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 104861916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).