[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate

C16H17ClN2O5S2 — CID 7836890

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESC[C@@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O5S2/c1-11(16(21)19-13-5-2-4-12(17)10-13)24-14(20)7-8-18-26(22,23)15-6-3-9-25-15/h2-6,9-11,18H,7-8H2,1H3,(H,19,21)/t11-/m1/s1
InChIKeyRRKMJUWOFXMUIX-LLVKDONJSA-N
MW416.91 g/mol
LogP2.64
Rot. Bonds8

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate (PubChem CID 7836890) has the molecular formula C16H17ClN2O5S2 and a molecular weight of 416.91 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
PubChem CID7836890
Molecular FormulaC16H17ClN2O5S2
Molecular Weight416.91 g/mol
Exact Mass416.03
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
SMILESC[C@@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O5S2/c1-11(16(21)19-13-5-2-4-12(17)10-13)24-14(20)7-8-18-26(22,23)15-6-3-9-25-15/h2-6,9-11,18H,7-8H2,1H3,(H,19,21)/t11-/m1/s1
InChIKeyRRKMJUWOFXMUIX-LLVKDONJSA-N
XLogP2.64
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
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CID 8734361
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate
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[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
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[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7908953
N-(3-chlorophenyl)-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 15995135
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate (CID 7836890) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate is C[C@@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
The InChIKey is RRKMJUWOFXMUIX-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17ClN2O5S2/c1-11(16(21)19-13-5-2-4-12(17)10-13)24-14(20)7-8-18-26(22,23)15-6-3-9-25-15/h2-6,9-11,18H,7-8H2,1H3,(H,19,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate has a molecular weight of 416.91 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate is sourced from PubChem (CID 7836890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).