3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

C13H18BrN3O4S — CID 119977230

IUPAC3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESCc1c(Br)cc(S(=O)(=O)NCCC2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O4S/c1-9-12(14)6-11(7-13(9)17(18)19)22(20,21)16-5-3-10-2-4-15-8-10/h6-7,10,15-16H,2-5,8H2,1H3
InChIKeyKQBHVYINLBGWOA-UHFFFAOYSA-N
MW392.28 g/mol
LogP1.94
Rot. Bonds6

About 3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (PubChem CID 119977230) has the molecular formula C13H18BrN3O4S and a molecular weight of 392.28 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
PubChem CID119977230
Molecular FormulaC13H18BrN3O4S
Molecular Weight392.28 g/mol
Exact Mass391.02
IUPAC Name3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESCc1c(Br)cc(S(=O)(=O)NCCC2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O4S/c1-9-12(14)6-11(7-13(9)17(18)19)22(20,21)16-5-3-10-2-4-15-8-10/h6-7,10,15-16H,2-5,8H2,1H3
InChIKeyKQBHVYINLBGWOA-UHFFFAOYSA-N
XLogP1.94
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 51.94
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

3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968592
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191
4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98571467
3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977436
2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977376
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670
4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977366
3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974350
3-bromo-4-methyl-5-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964387
3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide
CID 119973774

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (CID 119977230) is 3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide is Cc1c(Br)cc(S(=O)(=O)NCCC2CCNC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The InChIKey is KQBHVYINLBGWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4S/c1-9-12(14)6-11(7-13(9)17(18)19)22(20,21)16-5-3-10-2-4-15-8-10/h6-7,10,15-16H,2-5,8H2,1H3.
What are the key properties of 3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide has a molecular weight of 392.28 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 119977230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).