[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

C25H32N2O5S — CID 2557940

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H32N2O5S/c1-18(2)22-10-8-9-19(3)24(22)26-23(28)17-32-25(29)20-11-13-21(14-12-20)33(30,31)27-15-6-4-5-7-16-27/h8-14,18H,4-7,15-17H2,1-3H3,(H,26,28)
InChIKeyIWIHAWDKAHFKBK-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.48
Rot. Bonds7

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2557940) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID2557940
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H32N2O5S/c1-18(2)22-10-8-9-19(3)24(22)26-23(28)17-32-25(29)20-11-13-21(14-12-20)33(30,31)27-15-6-4-5-7-16-27/h8-14,18H,4-7,15-17H2,1-3H3,(H,26,28)
InChIKeyIWIHAWDKAHFKBK-UHFFFAOYSA-N
XLogP4.48
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720
[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223
N-(2-methyl-6-propan-2-ylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2701412
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3952415
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 40571060
1-O-methyl 4-O-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 9112146
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799895
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] benzoate
CID 2105140
N-(2-methyl-6-propan-2-ylphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 27088408
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42962810

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 2557940) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is IWIHAWDKAHFKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-18(2)22-10-8-9-19(3)24(22)26-23(28)17-32-25(29)20-11-13-21(14-12-20)33(30,31)27-15-6-4-5-7-16-27/h8-14,18H,4-7,15-17H2,1-3H3,(H,26,28).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 472.61 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2557940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).