[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

C22H25ClN2O5S — CID 4802697

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H25ClN2O5S/c1-16-9-10-18(23)14-20(16)24-21(26)15-30-22(27)17-7-6-8-19(13-17)31(28,29)25-11-4-2-3-5-12-25/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,24,26)
InChIKeyCQHZKWOWOMJFAP-UHFFFAOYSA-N
MW464.97 g/mol
LogP4.01
Rot. Bonds6

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 4802697) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID4802697
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H25ClN2O5S/c1-16-9-10-18(23)14-20(16)24-21(26)15-30-22(27)17-7-6-8-19(13-17)31(28,29)25-11-4-2-3-5-12-25/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,24,26)
InChIKeyCQHZKWOWOMJFAP-UHFFFAOYSA-N
XLogP4.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2508862
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510932
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 5218006
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545234

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (CID 4802697) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is CQHZKWOWOMJFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c1-16-9-10-18(23)14-20(16)24-21(26)15-30-22(27)17-7-6-8-19(13-17)31(28,29)25-11-4-2-3-5-12-25/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,24,26).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 464.97 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4802697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).