(2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide

C30H31N3O5S2 — CID 118037803

IUPAC(2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
SMILESCCN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1cccc(-c2ccsc2)c1C)c1ccc(OC)cc1
InChIInChI=1S/C30H31N3O5S2/c1-4-33(24-13-15-25(38-3)16-14-24)29(34)27(19-22-9-6-5-7-10-22)31-30(35)32-40(36,37)28-12-8-11-26(21(28)2)23-17-18-39-20-23/h5-18,20,27H,4,19H2,1-3H3,(H2,31,32,35)/t27-/m0/s1
InChIKeyMIECZTOQLKMGRS-MHZLTWQESA-N
MW577.73 g/mol
LogP5.38
Rot. Bonds10

About (2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide

(2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide (PubChem CID 118037803) has the molecular formula C30H31N3O5S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is (2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
PubChem CID118037803
Molecular FormulaC30H31N3O5S2
Molecular Weight577.73 g/mol
Exact Mass577.17
IUPAC Name(2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
SMILESCCN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1cccc(-c2ccsc2)c1C)c1ccc(OC)cc1
InChIInChI=1S/C30H31N3O5S2/c1-4-33(24-13-15-25(38-3)16-14-24)29(34)27(19-22-9-6-5-7-10-22)31-30(35)32-40(36,37)28-12-8-11-26(21(28)2)23-17-18-39-20-23/h5-18,20,27H,4,19H2,1-3H3,(H2,31,32,35)/t27-/m0/s1
InChIKeyMIECZTOQLKMGRS-MHZLTWQESA-N
XLogP5.38
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-(4-methoxyphenyl)-2-(naphthalen-1-ylsulfonylcarbamoylamino)-3-phenylpropanamide
CID 122510050
2-[(2-aminophenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 118037900
(2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 118037597
N-ethyl-2-[[3-(furan-3-yl)phenyl]sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 118039042
N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(2,2,2-trifluoroethyl)propanamide
CID 118038144
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-yl-3-phenylpropanamide
CID 118037736
N-ethyl-N-(4-methoxyphenyl)-3-phenyl-2-[[3-[(Z)-prop-1-enyl]phenyl]sulfonylcarbamoylamino]propanamide
CID 135264810
(2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 118037856
(2S)-2-acetamido-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 144836010
N-ethyl-N-(4-methoxyphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950537
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinolin-6-ylpropanamide
CID 122510074
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide (CID 118037803) is (2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide is CCN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1cccc(-c2ccsc2)c1C)c1ccc(OC)cc1.
What is the InChIKey of (2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
The InChIKey is MIECZTOQLKMGRS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31N3O5S2/c1-4-33(24-13-15-25(38-3)16-14-24)29(34)27(19-22-9-6-5-7-10-22)31-30(35)32-40(36,37)28-12-8-11-26(21(28)2)23-17-18-39-20-23/h5-18,20,27H,4,19H2,1-3H3,(H2,31,32,35)/t27-/m0/s1.
What are the key properties of (2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
(2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide has a molecular weight of 577.73 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 118037803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).