(2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

C25H27ClN4O4S — CID 122648469

IUPAC(2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)N(C)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H27ClN4O4S/c1-29(20-12-14-22(34-3)15-13-20)24(31)23(16-18-8-5-4-6-9-18)27-25(32)28-35(33)30(2)21-11-7-10-19(26)17-21/h4-15,17,23H,16H2,1-3H3,(H2,27,28,32)/t23-,35?/m0/s1
InChIKeyXTOAMCVFJAXLPH-MYJVBWMHSA-N
MW515.04 g/mol
LogP3.94
Rot. Bonds9

About (2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

(2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (PubChem CID 122648469) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is (2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
PubChem CID122648469
Molecular FormulaC25H27ClN4O4S
Molecular Weight515.04 g/mol
Exact Mass514.14
IUPAC Name(2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)N(C)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H27ClN4O4S/c1-29(20-12-14-22(34-3)15-13-20)24(31)23(16-18-8-5-4-6-9-18)27-25(32)28-35(33)30(2)21-11-7-10-19(26)17-21/h4-15,17,23H,16H2,1-3H3,(H2,27,28,32)/t23-,35?/m0/s1
InChIKeyXTOAMCVFJAXLPH-MYJVBWMHSA-N
XLogP3.94
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.04
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide
CID 144836008
(2S)-N-(4-methoxyphenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 122648437
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
(2S)-2-[[2-[(2,3-dichlorophenyl)sulfamoylamino]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 134378589
cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
CID 122647183
(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
CID 122647392
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587
(2S)-N-(4-methoxyphenyl)-N-methyl-2-(naphthalen-2-ylsulfamoylcarbamoylamino)-3-phenylpropanamide
CID 122648220
N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
CID 134344790
5-N-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-1,2-oxazole-3,5-dicarboxamide
CID 145176101

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (CID 122648469) is (2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)N(C)c2cccc(Cl)c2)cc1.
What is the InChIKey of (2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The InChIKey is XTOAMCVFJAXLPH-MYJVBWMHSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c1-29(20-12-14-22(34-3)15-13-20)24(31)23(16-18-8-5-4-6-9-18)27-25(32)28-35(33)30(2)21-11-7-10-19(26)17-21/h4-15,17,23H,16H2,1-3H3,(H2,27,28,32)/t23-,35?/m0/s1.
What are the key properties of (2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
(2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide has a molecular weight of 515.04 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3-chlorophenyl)-methylsulfinamoyl]carbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 122648469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).