4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide

C10H10BrN3O5S — CID 97307622

IUPAC4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide
SMILESO=C1C[C@H](NS(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])CN1
InChIInChI=1S/C10H10BrN3O5S/c11-6-1-2-9(8(3-6)14(16)17)20(18,19)13-7-4-10(15)12-5-7/h1-3,7,13H,4-5H2,(H,12,15)/t7-/m0/s1
InChIKeyRYPQOSYQNAAGFC-ZETCQYMHSA-N
MW364.18 g/mol
LogP0.52
Rot. Bonds4

About 4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide

4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 97307622) has the molecular formula C10H10BrN3O5S and a molecular weight of 364.18 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide
PubChem CID97307622
Molecular FormulaC10H10BrN3O5S
Molecular Weight364.18 g/mol
Exact Mass362.95
IUPAC Name4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide
SMILESO=C1C[C@H](NS(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])CN1
InChIInChI=1S/C10H10BrN3O5S/c11-6-1-2-9(8(3-6)14(16)17)20(18,19)13-7-4-10(15)12-5-7/h1-3,7,13H,4-5H2,(H,12,15)/t7-/m0/s1
InChIKeyRYPQOSYQNAAGFC-ZETCQYMHSA-N
XLogP0.52
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 50.52
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-amino-5-bromo-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 114154854
3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197698
2-(methylamino)-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197683
4-chloro-2-methyl-5-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 104696881
2-bromo-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 104696900
4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120723071
5-(5-bromo-2-nitroanilino)piperidin-2-one
CID 65343295
5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964575
2-amino-4-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 114154874
5-bromo-2-methyl-N-(5-oxopyrrolidin-3-yl)thiophene-3-sulfonamide
CID 104696903
2-methyl-4-nitro-N-(6-oxopiperidin-3-yl)benzenesulfonamide
CID 63663528
(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665530

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide (CID 97307622) is 4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide is O=C1C[C@H](NS(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])CN1.
What is the InChIKey of 4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is RYPQOSYQNAAGFC-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10BrN3O5S/c11-6-1-2-9(8(3-6)14(16)17)20(18,19)13-7-4-10(15)12-5-7/h1-3,7,13H,4-5H2,(H,12,15)/t7-/m0/s1.
What are the key properties of 4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide?
4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 364.18 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-N-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 97307622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).