methyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate

C14H14ClNO4S2 — CID 3711111

IUPACmethyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1cccs1)c1ccccc1Cl
InChIInChI=1S/C14H14ClNO4S2/c1-20-13(17)9-12(10-5-2-3-6-11(10)15)16-22(18,19)14-7-4-8-21-14/h2-8,12,16H,9H2,1H3
InChIKeyKBAUDKOVCUNTTN-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.98
Rot. Bonds6

About methyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate

methyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 3711111) has the molecular formula C14H14ClNO4S2 and a molecular weight of 359.86 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID3711111
Molecular FormulaC14H14ClNO4S2
Molecular Weight359.86 g/mol
Exact Mass359.01
IUPAC Namemethyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1cccs1)c1ccccc1Cl
InChIInChI=1S/C14H14ClNO4S2/c1-20-13(17)9-12(10-5-2-3-6-11(10)15)16-22(18,19)14-7-4-8-21-14/h2-8,12,16H,9H2,1H3
InChIKeyKBAUDKOVCUNTTN-UHFFFAOYSA-N
XLogP2.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Methylbenzenesulfonamido)-3-(thiophen-2-YL)propanoic acid
CID 4259970
3-[(5-Chlorothiophen-2-yl)sulfonylamino]-3-phenylpropanoic acid
CID 16024483
3-Phenyl-3-[(2-thienylsulfonyl)amino]propanoic acid
CID 2954809
4-[5-[1-[(4-Chlorophenyl)sulfonylamino]-5-methylhexyl]thiophen-2-yl]butanoic acid
CID 9804178
3-(4-Fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 25041278
3-[(2,5-Dichlorothiophen-3-yl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 25047649
N-[(5-chloro-2-thienyl)sulfonyl]-4-fluorophenylalanine
CID 5296328
Methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluorohexyl]thiophen-2-yl]butanoate
CID 67579355
Methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-5,5,5-trifluoropentyl]thiophen-2-yl]butanoate
CID 67579390
Methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6,6,6-trifluoro-5-methylhexyl]thiophen-2-yl]butanoate
CID 67579705
Methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]thiophen-2-yl]butanoate
CID 67579713
Methyl 4-[5-[1-[(4-chlorophenyl)sulfonylamino]-7,7,7-trifluoroheptyl]thiophen-2-yl]butanoate
CID 67579817

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate (CID 3711111) is methyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate is COC(=O)CC(NS(=O)(=O)c1cccs1)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is KBAUDKOVCUNTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4S2/c1-20-13(17)9-12(10-5-2-3-6-11(10)15)16-22(18,19)14-7-4-8-21-14/h2-8,12,16H,9H2,1H3.
What are the key properties of methyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate?
methyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 359.86 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 3711111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).