[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

C21H22Cl2N2O5S — CID 4802573

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H22Cl2N2O5S/c22-16-8-9-18(23)19(13-16)24-20(26)14-30-21(27)15-6-5-7-17(12-15)31(28,29)25-10-3-1-2-4-11-25/h5-9,12-13H,1-4,10-11,14H2,(H,24,26)
InChIKeyFRWRDTXYXLFQPE-UHFFFAOYSA-N
MW485.39 g/mol
LogP4.35
Rot. Bonds6

About [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 4802573) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID4802573
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H22Cl2N2O5S/c22-16-8-9-18(23)19(13-16)24-20(26)14-30-21(27)15-6-5-7-17(12-15)31(28,29)25-10-3-1-2-4-11-25/h5-9,12-13H,1-4,10-11,14H2,(H,24,26)
InChIKeyFRWRDTXYXLFQPE-UHFFFAOYSA-N
XLogP4.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802697
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545234
[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-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522311
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2508862

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (CID 4802573) is [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is FRWRDTXYXLFQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c22-16-8-9-18(23)19(13-16)24-20(26)14-30-21(27)15-6-5-7-17(12-15)31(28,29)25-10-3-1-2-4-11-25/h5-9,12-13H,1-4,10-11,14H2,(H,24,26).
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 485.39 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4802573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).