2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide

C20H25BrN2O3S — CID 126064929

IUPAC2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide
SMILESCCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H25BrN2O3S/c1-2-3-14-22-20(24)16-23(15-13-17-7-5-4-6-8-17)27(25,26)19-11-9-18(21)10-12-19/h4-12H,2-3,13-16H2,1H3,(H,22,24)
InChIKeyNSMXYIWEFYIPLD-UHFFFAOYSA-N
MW453.40 g/mol
LogP3.60
Rot. Bonds10

About 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide (PubChem CID 126064929) has the molecular formula C20H25BrN2O3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide
PubChem CID126064929
Molecular FormulaC20H25BrN2O3S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide
SMILESCCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H25BrN2O3S/c1-2-3-14-22-20(24)16-23(15-13-17-7-5-4-6-8-17)27(25,26)19-11-9-18(21)10-12-19/h4-12H,2-3,13-16H2,1H3,(H,22,24)
InChIKeyNSMXYIWEFYIPLD-UHFFFAOYSA-N
XLogP3.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 53.60
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-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-(2-methoxyethyl)acetamide
CID 3138915
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-pentylacetamide
CID 2204806
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide
CID 126066266
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 43874395
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-pentylacetamide
CID 126396038
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
CID 1092328
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-butylacetamide
CID 126067032
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94861126
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 1120654
N-(2-bromophenyl)-2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 124544246
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide
CID 3136902
N-hydroxy-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 59105580

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide (CID 126064929) is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide is CCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide?
The InChIKey is NSMXYIWEFYIPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3S/c1-2-3-14-22-20(24)16-23(15-13-17-7-5-4-6-8-17)27(25,26)19-11-9-18(21)10-12-19/h4-12H,2-3,13-16H2,1H3,(H,22,24).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide?
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide has a molecular weight of 453.40 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-butylacetamide is sourced from PubChem (CID 126064929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).