(2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

C28H34N4O5S — CID 122648148

IUPAC(2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H34N4O5S/c1-28(2,3)21-11-13-22(14-12-21)30-38(35,36)31-27(34)29-25(19-20-9-7-6-8-10-20)26(33)32(4)23-15-17-24(37-5)18-16-23/h6-18,25,30H,19H2,1-5H3,(H2,29,31,34)/t25-/m0/s1
InChIKeyYNKCCHSDCYNWAR-VWLOTQADSA-N
MW538.67 g/mol
LogP4.22
Rot. Bonds9

About (2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

(2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (PubChem CID 122648148) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
PubChem CID122648148
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC Name(2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H34N4O5S/c1-28(2,3)21-11-13-22(14-12-21)30-38(35,36)31-27(34)29-25(19-20-9-7-6-8-10-20)26(33)32(4)23-15-17-24(37-5)18-16-23/h6-18,25,30H,19H2,1-5H3,(H2,29,31,34)/t25-/m0/s1
InChIKeyYNKCCHSDCYNWAR-VWLOTQADSA-N
XLogP4.22
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-methoxyphenyl)-N-methyl-3-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfamoylcarbamoylamino]propanamide
CID 122648302
(2S)-N-(4-methoxyphenyl)-N-methyl-2-(naphthalen-2-ylsulfamoylcarbamoylamino)-3-phenylpropanamide
CID 122648220
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide
CID 122648519
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
(2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen
CID 145175380
(2S)-N-(4-methoxyphenyl)-2-[[(2-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 122648448
(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'-[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-[(6-methoxy-2-methylindol-1-yl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 146594950
tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308
2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 146594894

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (CID 122648148) is (2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)Nc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The InChIKey is YNKCCHSDCYNWAR-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-28(2,3)21-11-13-22(14-12-21)30-38(35,36)31-27(34)29-25(19-20-9-7-6-8-10-20)26(33)32(4)23-15-17-24(37-5)18-16-23/h6-18,25,30H,19H2,1-5H3,(H2,29,31,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
(2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide has a molecular weight of 538.67 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 122648148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).