[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

C21H25ClN2O5S2 — CID 30927505

IUPAC[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H25ClN2O5S2/c1-23(14-17-8-11-19(22)30-17)20(25)15-29-21(26)16-6-9-18(10-7-16)31(27,28)24-12-4-2-3-5-13-24/h6-11H,2-5,12-15H2,1H3
InChIKeyOKKFUJCGYDJBDB-UHFFFAOYSA-N
MW485.03 g/mol
LogP3.78
Rot. Bonds7

About [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate

[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 30927505) has the molecular formula C21H25ClN2O5S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID30927505
Molecular FormulaC21H25ClN2O5S2
Molecular Weight485.03 g/mol
Exact Mass484.09
IUPAC Name[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
SMILESCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H25ClN2O5S2/c1-23(14-17-8-11-19(22)30-17)20(25)15-29-21(26)16-6-9-18(10-7-16)31(27,28)24-12-4-2-3-5-13-24/h6-11H,2-5,12-15H2,1H3
InChIKeyOKKFUJCGYDJBDB-UHFFFAOYSA-N
XLogP3.78
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55358103
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 27894234
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 5116295
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4832314
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-(dibenzylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23880152
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533456
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 42979506
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29381832
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate (CID 30927505) is [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is CN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is OKKFUJCGYDJBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S2/c1-23(14-17-8-11-19(22)30-17)20(25)15-29-21(26)16-6-9-18(10-7-16)31(27,28)24-12-4-2-3-5-13-24/h6-11H,2-5,12-15H2,1H3.
What are the key properties of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate?
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 485.03 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 30927505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).