2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide

C19H23BrN2O3S — CID 126066266

IUPAC2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide
SMILESCCCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23BrN2O3S/c1-2-3-13-21-19(23)15-22(14-16-9-11-17(20)12-10-16)26(24,25)18-7-5-4-6-8-18/h4-12H,2-3,13-15H2,1H3,(H,21,23)
InChIKeyOYIHRUSBHDYZNX-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.56
Rot. Bonds9

About 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide

2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide (PubChem CID 126066266) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide
PubChem CID126066266
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC Name2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide
SMILESCCCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23BrN2O3S/c1-2-3-13-21-19(23)15-22(14-16-9-11-17(20)12-10-16)26(24,25)18-7-5-4-6-8-18/h4-12H,2-3,13-15H2,1H3,(H,21,23)
InChIKeyOYIHRUSBHDYZNX-UHFFFAOYSA-N
XLogP3.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-pentylacetamide
CID 126396038
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-pentylacetamide
CID 2204806
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-butylacetamide
CID 126067032
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide
CID 126064929
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide
CID 3136902
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-methylacetamide
CID 1329684
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-propylacetamide
CID 126099656
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-prop-2-enylacetamide
CID 2264372
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-ethoxypropyl)acetamide
CID 126311474
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(3-ethoxypropyl)acetamide
CID 126331012
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-ethoxypropyl)acetamide
CID 126331018
2-[benzenesulfonyl(benzyl)amino]-N-(2-phenylethyl)acetamide
CID 2681375

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide?
The IUPAC name of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide (CID 126066266) is 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide.
What is the SMILES notation for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide?
The canonical SMILES for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide is CCCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide?
The InChIKey is OYIHRUSBHDYZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-2-3-13-21-19(23)15-22(14-16-9-11-17(20)12-10-16)26(24,25)18-7-5-4-6-8-18/h4-12H,2-3,13-15H2,1H3,(H,21,23).
What are the key properties of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide?
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide has a molecular weight of 439.38 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide is sourced from PubChem (CID 126066266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).