4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide

C11H14BrN3O4S — CID 119978996

IUPAC4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCN(C1CCNC1)S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O4S/c1-14(9-4-5-13-7-9)20(18,19)11-3-2-8(12)6-10(11)15(16)17/h2-3,6,9,13H,4-5,7H2,1H3
InChIKeyRUIVWOWKKKBPOF-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.34
Rot. Bonds4

About 4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide

4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide (PubChem CID 119978996) has the molecular formula C11H14BrN3O4S and a molecular weight of 364.22 g/mol. Its IUPAC name is 4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
PubChem CID119978996
Molecular FormulaC11H14BrN3O4S
Molecular Weight364.22 g/mol
Exact Mass362.99
IUPAC Name4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCN(C1CCNC1)S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O4S/c1-14(9-4-5-13-7-9)20(18,19)11-3-2-8(12)6-10(11)15(16)17/h2-3,6,9,13H,4-5,7H2,1H3
InChIKeyRUIVWOWKKKBPOF-UHFFFAOYSA-N
XLogP1.34
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.34
H-Bond Donors ≤ 51
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-bromo-N-methyl-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
CID 119979113
4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965865
2-fluoro-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297857
N,3-dimethyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119979065
N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 63643232
6-bromo-N-methyl-N-pyrrolidin-3-ylnaphthalene-2-sulfonamide;hydrochloride
CID 120709882
N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119978596
4-bromo-N-(4-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120723071
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978738
2-bromo-4-fluoro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297707
N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119979084
4-bromo-2,3-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 120709932

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide (CID 119978996) is 4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide is CN(C1CCNC1)S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide?
The InChIKey is RUIVWOWKKKBPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4S/c1-14(9-4-5-13-7-9)20(18,19)11-3-2-8(12)6-10(11)15(16)17/h2-3,6,9,13H,4-5,7H2,1H3.
What are the key properties of 4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide?
4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide has a molecular weight of 364.22 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 119978996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).