[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate

C20H27ClN2O6S — CID 55374926

IUPAC[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate
SMILESO=C(COC(=O)C1CCOCC1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C20H27ClN2O6S/c21-17-6-5-16(30(26,27)23-9-3-1-2-4-10-23)13-18(17)22-19(24)14-29-20(25)15-7-11-28-12-8-15/h5-6,13,15H,1-4,7-12,14H2,(H,22,24)
InChIKeySDKJGMKHMDUFHE-UHFFFAOYSA-N
MW458.96 g/mol
LogP2.81
Rot. Bonds6

About [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate

[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate (PubChem CID 55374926) has the molecular formula C20H27ClN2O6S and a molecular weight of 458.96 g/mol. Its IUPAC name is [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate.

Molecular Properties

Compound Name[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate
PubChem CID55374926
Molecular FormulaC20H27ClN2O6S
Molecular Weight458.96 g/mol
Exact Mass458.13
IUPAC Name[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate
SMILESO=C(COC(=O)C1CCOCC1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C20H27ClN2O6S/c21-17-6-5-16(30(26,27)23-9-3-1-2-4-10-23)13-18(17)22-19(24)14-29-20(25)15-7-11-28-12-8-15/h5-6,13,15H,1-4,7-12,14H2,(H,22,24)
InChIKeySDKJGMKHMDUFHE-UHFFFAOYSA-N
XLogP2.81
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-cyclopentylacetate
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[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 24686157
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41093876
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6027216
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 8903916
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717539
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 4856477
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904991

Frequently Asked Questions

What is the IUPAC name of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate?
The IUPAC name of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate (CID 55374926) is [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate.
What is the SMILES notation for [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate?
The canonical SMILES for [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate is O=C(COC(=O)C1CCOCC1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate?
The InChIKey is SDKJGMKHMDUFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O6S/c21-17-6-5-16(30(26,27)23-9-3-1-2-4-10-23)13-18(17)22-19(24)14-29-20(25)15-7-11-28-12-8-15/h5-6,13,15H,1-4,7-12,14H2,(H,22,24).
What are the key properties of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate?
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate has a molecular weight of 458.96 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate is sourced from PubChem (CID 55374926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).