[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

C17H19ClN2O5S2 — CID 35419885

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C17H19ClN2O5S2/c1-12(19-27(23,24)15-5-3-14(18)4-6-15)17(22)25-10-16(21)20(2)9-13-7-8-26-11-13/h3-8,11-12,19H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyNZBAHEXADYPOCL-LBPRGKRZSA-N
MW430.94 g/mol
LogP2.27
Rot. Bonds8

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 35419885) has the molecular formula C17H19ClN2O5S2 and a molecular weight of 430.94 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID35419885
Molecular FormulaC17H19ClN2O5S2
Molecular Weight430.94 g/mol
Exact Mass430.04
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C17H19ClN2O5S2/c1-12(19-27(23,24)15-5-3-14(18)4-6-15)17(22)25-10-16(21)20(2)9-13-7-8-26-11-13/h3-8,11-12,19H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyNZBAHEXADYPOCL-LBPRGKRZSA-N
XLogP2.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55936254
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807604
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841972
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)sulfonylamino]-N-methylpropanamide
CID 55347038
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926918
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55397033
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323826
2-(4-chlorophenyl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 110868986
[2-(dimethylamino)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169342
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,2-diphenylacetate
CID 9229252
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2448249

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 35419885) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(C)Cc1ccsc1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is NZBAHEXADYPOCL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClN2O5S2/c1-12(19-27(23,24)15-5-3-14(18)4-6-15)17(22)25-10-16(21)20(2)9-13-7-8-26-11-13/h3-8,11-12,19H,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 430.94 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 35419885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).