2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide

C21H25BrN2O3S — CID 1320768

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NC1CCCCCC1
InChIInChI=1S/C21H25BrN2O3S/c22-17-9-8-12-19(15-17)24(28(26,27)20-13-6-3-7-14-20)16-21(25)23-18-10-4-1-2-5-11-18/h3,6-9,12-15,18H,1-2,4-5,10-11,16H2,(H,23,25)
InChIKeyLXZSLKZKFTWIEZ-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.48
Rot. Bonds6

About 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide (PubChem CID 1320768) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide
PubChem CID1320768
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NC1CCCCCC1
InChIInChI=1S/C21H25BrN2O3S/c22-17-9-8-12-19(15-17)24(28(26,27)20-13-6-3-7-14-20)16-21(25)23-18-10-4-1-2-5-11-18/h3,6-9,12-15,18H,1-2,4-5,10-11,16H2,(H,23,25)
InChIKeyLXZSLKZKFTWIEZ-UHFFFAOYSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)anilino]-N-cyclohexylacetamide
CID 555477
2-(3-bromo-N-methylsulfonylanilino)-N-cyclohexylacetamide
CID 1000068
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
CID 1106221
2-(3-bromo-N-methylsulfonylanilino)-N-cyclopentylacetamide
CID 999619
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 6555093
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-cyclopentylacetamide
CID 51345206
N-cycloheptyl-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 2982325
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-cyclopentylacetamide
CID 23932028
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100572104
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087536
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100624578
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(cyclododecylideneamino)acetamide
CID 124542684

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide (CID 1320768) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide is O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NC1CCCCCC1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide?
The InChIKey is LXZSLKZKFTWIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c22-17-9-8-12-19(15-17)24(28(26,27)20-13-6-3-7-14-20)16-21(25)23-18-10-4-1-2-5-11-18/h3,6-9,12-15,18H,1-2,4-5,10-11,16H2,(H,23,25).
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide has a molecular weight of 465.41 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide is sourced from PubChem (CID 1320768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).