(3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate

C14H14NO4S2- — CID 8831032

IUPAC(3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCc1ccc([C@H](CC(=O)[O-])NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C14H15NO4S2/c1-10-4-6-11(7-5-10)12(9-13(16)17)15-21(18,19)14-3-2-8-20-14/h2-8,12,15H,9H2,1H3,(H,16,17)/p-1/t12-/m0/s1
InChIKeyOAUOZSDGPWFCQM-LBPRGKRZSA-M
MW324.40 g/mol
LogP1.22
Rot. Bonds6

About (3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate

(3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 8831032) has the molecular formula C14H14NO4S2- and a molecular weight of 324.40 g/mol. Its IUPAC name is (3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name(3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID8831032
Molecular FormulaC14H14NO4S2-
Molecular Weight324.40 g/mol
Exact Mass324.04
IUPAC Name(3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCc1ccc([C@H](CC(=O)[O-])NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C14H15NO4S2/c1-10-4-6-11(7-5-10)12(9-13(16)17)15-21(18,19)14-3-2-8-20-14/h2-8,12,15H,9H2,1H3,(H,16,17)/p-1/t12-/m0/s1
InChIKeyOAUOZSDGPWFCQM-LBPRGKRZSA-M
XLogP1.22
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-(4-bromophenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
CID 7095151
(3S)-3-[(4-acetamidophenyl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 2459105
3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 3788458
3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 45468993
S-tert-butyl (3R)-3-(4-methoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanethioate
CID 102255642
N-[(1R)-1-(4-methylphenyl)propyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 41248781
N-(4-hydroxybutan-2-yl)thiophene-2-sulfonamide
CID 115477913
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
(3R)-3-[[4-[(2R)-butan-2-yl]phenyl]sulfonylamino]-3-phenylpropanoate
CID 6972924
N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 8745531
(2R,3S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanamide
CID 95567579
(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanoic acid
CID 61173993

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of (3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate (CID 8831032) is (3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for (3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for (3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate is Cc1ccc([C@H](CC(=O)[O-])NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of (3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is OAUOZSDGPWFCQM-LBPRGKRZSA-M. The full InChI is InChI=1S/C14H15NO4S2/c1-10-4-6-11(7-5-10)12(9-13(16)17)15-21(18,19)14-3-2-8-20-14/h2-8,12,15H,9H2,1H3,(H,16,17)/p-1/t12-/m0/s1.
What are the key properties of (3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate?
(3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 324.40 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 8831032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).