(2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide

C30H30N4O5S — CID 118037856

IUPAC(2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
SMILESCOc1ccc(N(Cc2ccncc2)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C30H30N4O5S/c1-22-8-6-7-11-28(22)40(37,38)33-30(36)32-27(20-23-9-4-3-5-10-23)29(35)34(21-24-16-18-31-19-17-24)25-12-14-26(39-2)15-13-25/h3-19,27H,20-21H2,1-2H3,(H2,32,33,36)/t27-/m0/s1
InChIKeyBSIHRKGZWRQGGN-MHZLTWQESA-N
MW558.66 g/mol
LogP4.23
Rot. Bonds10

About (2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide

(2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 118037856) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
PubChem CID118037856
Molecular FormulaC30H30N4O5S
Molecular Weight558.66 g/mol
Exact Mass558.19
IUPAC Name(2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
SMILESCOc1ccc(N(Cc2ccncc2)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2ccccc2C)cc1
InChIInChI=1S/C30H30N4O5S/c1-22-8-6-7-11-28(22)40(37,38)33-30(36)32-27(20-23-9-4-3-5-10-23)29(35)34(21-24-16-18-31-19-17-24)25-12-14-26(39-2)15-13-25/h3-19,27H,20-21H2,1-2H3,(H2,32,33,36)/t27-/m0/s1
InChIKeyBSIHRKGZWRQGGN-MHZLTWQESA-N
XLogP4.23
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(2,2,2-trifluoroethyl)propanamide
CID 118038144
2-[(2-aminophenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 118037900
N-ethyl-N-(4-methoxyphenyl)-2-(naphthalen-1-ylsulfonylcarbamoylamino)-3-phenylpropanamide
CID 122510050
(2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 118037597
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-yl-3-phenylpropanamide
CID 118037736
(2S)-N-(4-methoxy-3-methylphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118038110
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinolin-6-ylpropanamide
CID 122510074
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-thiophen-2-ylpropanamide
CID 118037824
N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinoxalin-6-ylpropanamide
CID 118038545
(2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118037803
1-[(1S)-1-[1-(4-methoxyphenyl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950753
N-[4-(carbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 135264896

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide (CID 118037856) is (2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide is COc1ccc(N(Cc2ccncc2)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2ccccc2C)cc1.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is BSIHRKGZWRQGGN-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-22-8-6-7-11-28(22)40(37,38)33-30(36)32-27(20-23-9-4-3-5-10-23)29(35)34(21-24-16-18-31-19-17-24)25-12-14-26(39-2)15-13-25/h3-19,27H,20-21H2,1-2H3,(H2,32,33,36)/t27-/m0/s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide?
(2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 558.66 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 118037856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).