3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide

C16H14BrN3O5S — CID 71871638

IUPAC3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)c1
InChIInChI=1S/C16H14BrN3O5S/c17-14-7-6-13(20(22)23)9-15(14)26(24,25)19-12-3-1-2-10(8-12)16(21)18-11-4-5-11/h1-3,6-9,11,19H,4-5H2,(H,18,21)
InChIKeyRCQDQKNDOJQJFC-UHFFFAOYSA-N
MW440.28 g/mol
LogP3.05
Rot. Bonds6

About 3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide

3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide (PubChem CID 71871638) has the molecular formula C16H14BrN3O5S and a molecular weight of 440.28 g/mol. Its IUPAC name is 3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide
PubChem CID71871638
Molecular FormulaC16H14BrN3O5S
Molecular Weight440.28 g/mol
Exact Mass438.98
IUPAC Name3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)c1
InChIInChI=1S/C16H14BrN3O5S/c17-14-7-6-13(20(22)23)9-15(14)26(24,25)19-12-3-1-2-10(8-12)16(21)18-11-4-5-11/h1-3,6-9,11,19H,4-5H2,(H,18,21)
InChIKeyRCQDQKNDOJQJFC-UHFFFAOYSA-N
XLogP3.05
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 53.05
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

N-cyclopropyl-3-[(2,5-dibromophenyl)sulfonylamino]benzamide
CID 26489644
N-cyclopropyl-3-[(2-nitrophenyl)sulfonylamino]benzamide
CID 40688024
3-(benzenesulfonamido)-N-cyclopropylbenzamide
CID 17465618
N-cyclopropyl-3-[(4-cyclopropylphenyl)sulfonylamino]benzamide
CID 167833629
4-bromo-3-[(4-fluorophenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide
CID 1237508
3-[[3-(cyclopropylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 22109123
2-bromo-N-(3-nitrophenyl)benzenesulfonamide
CID 26952317
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
1-cyclopropyl-3-[(3-nitrobenzoyl)amino]urea
CID 47131760
4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 43215199
N-cyclopropyl-3-(cyclopropylamino)benzamide
CID 103438850
N-(3-bromophenyl)-2-chloro-4-nitrobenzenesulfonamide
CID 29054211

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide?
The IUPAC name of 3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide (CID 71871638) is 3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide is O=C(NC1CC1)c1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Br)c1.
What is the InChIKey of 3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide?
The InChIKey is RCQDQKNDOJQJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O5S/c17-14-7-6-13(20(22)23)9-15(14)26(24,25)19-12-3-1-2-10(8-12)16(21)18-11-4-5-11/h1-3,6-9,11,19H,4-5H2,(H,18,21).
What are the key properties of 3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide?
3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide has a molecular weight of 440.28 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-nitrophenyl)sulfonylamino]-N-cyclopropylbenzamide is sourced from PubChem (CID 71871638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).