[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate

C17H19ClN2O5S2 — CID 27456306

IUPAC[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c1cccs1
InChIInChI=1S/C17H19ClN2O5S2/c1-11-5-6-13(18)10-14(11)20-17(22)12(2)25-15(21)7-8-19-27(23,24)16-4-3-9-26-16/h3-6,9-10,12,19H,7-8H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyJIDQWRHJKHJLJM-LBPRGKRZSA-N
MW430.94 g/mol
LogP2.95
Rot. Bonds8

About [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate

[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 27456306) has the molecular formula C17H19ClN2O5S2 and a molecular weight of 430.94 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID27456306
Molecular FormulaC17H19ClN2O5S2
Molecular Weight430.94 g/mol
Exact Mass430.04
IUPAC Name[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c1cccs1
InChIInChI=1S/C17H19ClN2O5S2/c1-11-5-6-13(18)10-14(11)20-17(22)12(2)25-15(21)7-8-19-27(23,24)16-4-3-9-26-16/h3-6,9-10,12,19H,7-8H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyJIDQWRHJKHJLJM-LBPRGKRZSA-N
XLogP2.95
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836890
N-(5-chloro-2-methylphenyl)-2-(thiophen-2-ylsulfonylamino)acetamide
CID 31973756
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 46646799
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945638
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320597
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55322337
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959371
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308290
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063158
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 42969466
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanamide
CID 36749120

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate (CID 27456306) is [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate is Cc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c1cccs1.
What is the InChIKey of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is JIDQWRHJKHJLJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClN2O5S2/c1-11-5-6-13(18)10-14(11)20-17(22)12(2)25-15(21)7-8-19-27(23,24)16-4-3-9-26-16/h3-6,9-10,12,19H,7-8H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 430.94 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 27456306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).