2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide

C19H21BrN2O4S — CID 2896469

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCC1CCCO1
InChIInChI=1S/C19H21BrN2O4S/c20-15-6-4-7-16(12-15)22(27(24,25)18-9-2-1-3-10-18)14-19(23)21-13-17-8-5-11-26-17/h1-4,6-7,9-10,12,17H,5,8,11,13-14H2,(H,21,23)
InChIKeyUGUYVHNTKSYFPI-UHFFFAOYSA-N
MW453.36 g/mol
LogP2.94
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2896469) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2896469
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCC1CCCO1
InChIInChI=1S/C19H21BrN2O4S/c20-15-6-4-7-16(12-15)22(27(24,25)18-9-2-1-3-10-18)14-19(23)21-13-17-8-5-11-26-17/h1-4,6-7,9-10,12,17H,5,8,11,13-14H2,(H,21,23)
InChIKeyUGUYVHNTKSYFPI-UHFFFAOYSA-N
XLogP2.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-3-methylanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1134632
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1107734
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1138641
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1303995
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1143041
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1143030
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3144112
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide
CID 1320768
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1006725
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1276393
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(oxolan-2-ylmethyl)acetamide
CID 4190035
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide
CID 4848561

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide (CID 2896469) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide is O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCC1CCCO1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is UGUYVHNTKSYFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c20-15-6-4-7-16(12-15)22(27(24,25)18-9-2-1-3-10-18)14-19(23)21-13-17-8-5-11-26-17/h1-4,6-7,9-10,12,17H,5,8,11,13-14H2,(H,21,23).
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 453.36 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2896469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).