[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

C22H25ClN2O5S — CID 2532376

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccc1Cl
InChIInChI=1S/C22H25ClN2O5S/c23-20-8-4-3-7-18(20)15-24-21(26)16-30-22(27)17-9-11-19(12-10-17)31(28,29)25-13-5-1-2-6-14-25/h3-4,7-12H,1-2,5-6,13-16H2,(H,24,26)
InChIKeyDYDKNHNLWKSXEA-UHFFFAOYSA-N
MW464.97 g/mol
LogP3.38
Rot. Bonds7

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2532376) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID2532376
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccc1Cl
InChIInChI=1S/C22H25ClN2O5S/c23-20-8-4-3-7-18(20)15-24-21(26)16-30-22(27)17-9-11-19(12-10-17)31(28,29)25-13-5-1-2-6-14-25/h3-4,7-12H,1-2,5-6,13-16H2,(H,24,26)
InChIKeyDYDKNHNLWKSXEA-UHFFFAOYSA-N
XLogP3.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate with MolForge

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Related Compounds

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514204
N-[(2-chlorophenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2710119
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223
N-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3993771
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29169317
[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 9338707
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3952415
[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-(benzylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514219
N-[(2-chlorophenyl)methyl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126394275

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 2532376) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is DYDKNHNLWKSXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c23-20-8-4-3-7-18(20)15-24-21(26)16-30-22(27)17-9-11-19(12-10-17)31(28,29)25-13-5-1-2-6-14-25/h3-4,7-12H,1-2,5-6,13-16H2,(H,24,26).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 464.97 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2532376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).