2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide

C18H20BrNO3S — CID 16746538

IUPAC2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide
SMILESC=CCC(COCc1ccccc1)NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C18H20BrNO3S/c1-2-8-16(14-23-13-15-9-4-3-5-10-15)20-24(21,22)18-12-7-6-11-17(18)19/h2-7,9-12,16,20H,1,8,13-14H2
InChIKeyRZPSYNAQHOODQT-UHFFFAOYSA-N
MW410.33 g/mol
LogP3.89
Rot. Bonds9

About 2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide

2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide (PubChem CID 16746538) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is 2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide
PubChem CID16746538
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide
SMILESC=CCC(COCc1ccccc1)NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C18H20BrNO3S/c1-2-8-16(14-23-13-15-9-4-3-5-10-15)20-24(21,22)18-12-7-6-11-17(18)19/h2-7,9-12,16,20H,1,8,13-14H2
InChIKeyRZPSYNAQHOODQT-UHFFFAOYSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide
CID 16746519
2-bromobenzyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 2233922
tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate
CID 16746525
2-bromo-N-(2-(3-fluorophenyl)-2-methoxyethyl)benzenesulfonamide
CID 73168445
N-[2-(benzyloxy)ethyl]benzenesulfonamide
CID 555308
(o-bromophenylsulfonyl)[(R)-2-methoxy-2-phenylbutyl]amine
CID 97428656
4-methyl-N-(2-phenylmethoxyethyl)benzenesulfonamide
CID 67017000
4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide
CID 11088864
N-[(2R)-3,6-dimethyl-1-phenylmethoxyhepta-3,4-dien-2-yl]-4-methylbenzenesulfonamide
CID 101360454
4-methyl-N-[(2S)-5-methyl-1-phenylmethoxyhex-4-en-2-yl]benzenesulfonamide
CID 134853928
4-methyl-N-[(2R)-1-phenylmethoxyhex-5-en-2-yl]benzenesulfonamide
CID 166438202
Benzyl (2s,3s)-2-(4-bromobenzenesulfonamido)-3-methylpentanoate
CID 171665865

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide (CID 16746538) is 2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide is C=CCC(COCc1ccccc1)NS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide?
The InChIKey is RZPSYNAQHOODQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-2-8-16(14-23-13-15-9-4-3-5-10-15)20-24(21,22)18-12-7-6-11-17(18)19/h2-7,9-12,16,20H,1,8,13-14H2.
What are the key properties of 2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide?
2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide has a molecular weight of 410.33 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-phenylmethoxypent-4-en-2-yl)benzenesulfonamide is sourced from PubChem (CID 16746538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).