2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide

C17H27BrN2O3S — CID 60555512

IUPAC2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide
SMILESCCCCN(C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)C(C)CC
InChIInChI=1S/C17H27BrN2O3S/c1-5-7-12-20(14(3)6-2)17(21)13-19(4)24(22,23)16-10-8-15(18)9-11-16/h8-11,14H,5-7,12-13H2,1-4H3
InChIKeyGIVJFUQHPJXVRM-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.50
Rot. Bonds9

About 2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide

2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide (PubChem CID 60555512) has the molecular formula C17H27BrN2O3S and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide
PubChem CID60555512
Molecular FormulaC17H27BrN2O3S
Molecular Weight419.39 g/mol
Exact Mass418.09
IUPAC Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide
SMILESCCCCN(C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)C(C)CC
InChIInChI=1S/C17H27BrN2O3S/c1-5-7-12-20(14(3)6-2)17(21)13-19(4)24(22,23)16-10-8-15(18)9-11-16/h8-11,14H,5-7,12-13H2,1-4H3
InChIKeyGIVJFUQHPJXVRM-UHFFFAOYSA-N
XLogP3.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)sulfonyl-methylamino]-N-pentyl-N-propan-2-ylacetamide
CID 55602011
3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid
CID 119232770
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(2R)-pentan-2-yl]acetamide
CID 27254891
2-[(4-bromophenyl)sulfonyl-butylamino]acetamide
CID 47204425
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 27209258
2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid
CID 119223647
4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060305
2-[(4-bromophenyl)sulfonyl-methylamino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 38950654
2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid
CID 119954928
N-butyl-4-(1-hydroxyethyl)-N-methylbenzenesulfonamide
CID 43507359

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide (CID 60555512) is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide is CCCCN(C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)C(C)CC.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide?
The InChIKey is GIVJFUQHPJXVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O3S/c1-5-7-12-20(14(3)6-2)17(21)13-19(4)24(22,23)16-10-8-15(18)9-11-16/h8-11,14H,5-7,12-13H2,1-4H3.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide?
2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide has a molecular weight of 419.39 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide is sourced from PubChem (CID 60555512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).