N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide

C14H17BrN2O5S — CID 11429627

IUPACN-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide
SMILESO=CC(Br)CN(C1CCCC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O5S/c15-11(10-18)9-16(12-5-1-2-6-12)23(21,22)14-8-4-3-7-13(14)17(19)20/h3-4,7-8,10-12H,1-2,5-6,9H2
InChIKeyQMLIJHYNZQSQAR-UHFFFAOYSA-N
MW405.27 g/mol
LogP2.49
Rot. Bonds7

About N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide

N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide (PubChem CID 11429627) has the molecular formula C14H17BrN2O5S and a molecular weight of 405.27 g/mol. Its IUPAC name is N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide
PubChem CID11429627
Molecular FormulaC14H17BrN2O5S
Molecular Weight405.27 g/mol
Exact Mass404.00
IUPAC NameN-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide
SMILESO=CC(Br)CN(C1CCCC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O5S/c15-11(10-18)9-16(12-5-1-2-6-12)23(21,22)14-8-4-3-7-13(14)17(19)20/h3-4,7-8,10-12H,1-2,5-6,9H2
InChIKeyQMLIJHYNZQSQAR-UHFFFAOYSA-N
XLogP2.49
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
CID 19916369
N-[(2-methylpropan-2-yl)oxymethyl]-2-nitro-N-(3-prop-2-ynylcyclopentyl)benzenesulfonamide
CID 123775397
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide
CID 55913300
N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide
CID 99816141
1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine
CID 104754042
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43577551
4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 102870273
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 3633991

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide (CID 11429627) is N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide is O=CC(Br)CN(C1CCCC1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide?
The InChIKey is QMLIJHYNZQSQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O5S/c15-11(10-18)9-16(12-5-1-2-6-12)23(21,22)14-8-4-3-7-13(14)17(19)20/h3-4,7-8,10-12H,1-2,5-6,9H2.
What are the key properties of N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide?
N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide has a molecular weight of 405.27 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-oxopropyl)-N-cyclopentyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 11429627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).