[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate

C20H23ClN2O5S2 — CID 4856477

IUPAC[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESO=C(COC(=O)Cc1cccs1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C20H23ClN2O5S2/c21-17-8-7-16(30(26,27)23-9-3-1-2-4-10-23)13-18(17)22-19(24)14-28-20(25)12-15-6-5-11-29-15/h5-8,11,13H,1-4,9-10,12,14H2,(H,22,24)
InChIKeyODABTAUDSQTVAG-UHFFFAOYSA-N
MW471.00 g/mol
LogP3.69
Rot. Bonds7

About [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate

[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate (PubChem CID 4856477) has the molecular formula C20H23ClN2O5S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate
PubChem CID4856477
Molecular FormulaC20H23ClN2O5S2
Molecular Weight471.00 g/mol
Exact Mass470.07
IUPAC Name[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate
SMILESO=C(COC(=O)Cc1cccs1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C20H23ClN2O5S2/c21-17-8-7-16(30(26,27)23-9-3-1-2-4-10-23)13-18(17)22-19(24)14-28-20(25)12-15-6-5-11-29-15/h5-8,11,13H,1-4,9-10,12,14H2,(H,22,24)
InChIKeyODABTAUDSQTVAG-UHFFFAOYSA-N
XLogP3.69
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 3273063
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 4622091
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide
CID 4172811
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 16525033
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] oxane-4-carboxylate
CID 55374926
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3893296
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945717
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522311
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 3599814

Frequently Asked Questions

What is the IUPAC name of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate?
The IUPAC name of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate (CID 4856477) is [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate?
The canonical SMILES for [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate is O=C(COC(=O)Cc1cccs1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate?
The InChIKey is ODABTAUDSQTVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S2/c21-17-8-7-16(30(26,27)23-9-3-1-2-4-10-23)13-18(17)22-19(24)14-28-20(25)12-15-6-5-11-29-15/h5-8,11,13H,1-4,9-10,12,14H2,(H,22,24).
What are the key properties of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate?
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate has a molecular weight of 471.00 g/mol, XLogP of 3.69, 7 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] 2-thiophen-2-ylacetate is sourced from PubChem (CID 4856477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).