4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide

C21H26ClN3O4S — CID 55990856

IUPAC4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClN3O4S/c1-5-21(3,4)24-20(27)15-6-10-17(11-7-15)23-19(26)14(2)25-30(28,29)18-12-8-16(22)9-13-18/h6-14,25H,5H2,1-4H3,(H,23,26)(H,24,27)/t14-/m0/s1
InChIKeyPALMPRPIIXRGQZ-AWEZNQCLSA-N
MW451.98 g/mol
LogP3.56
Rot. Bonds8

About 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide

4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide (PubChem CID 55990856) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide
PubChem CID55990856
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Name4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClN3O4S/c1-5-21(3,4)24-20(27)15-6-10-17(11-7-15)23-19(26)14(2)25-30(28,29)18-12-8-16(22)9-13-18/h6-14,25H,5H2,1-4H3,(H,23,26)(H,24,27)/t14-/m0/s1
InChIKeyPALMPRPIIXRGQZ-AWEZNQCLSA-N
XLogP3.56
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)sulfonylamino]-N-(2-methylbutan-2-yl)benzamide
CID 94621798
(2S)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 2100165
4-(butan-2-ylsulfamoyl)-N-(4-chlorophenyl)benzamide
CID 46529057
(2S)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 9068716
N-(4-bromophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 50740332
2-[(4-chlorophenyl)sulfonylamino]-N-phenylpropanamide
CID 50740302
4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 4924513
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 26236779
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 55941880
2-methyl-3-[4-(2-methylbutan-2-ylcarbamoyl)anilino]-3-oxopropanoic acid
CID 122065354
1-[4-(butan-2-ylsulfamoyl)phenyl]-3-(4-chlorophenyl)urea
CID 17160150
methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate
CID 9068813

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide?
The IUPAC name of 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide (CID 55990856) is 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide.
What is the SMILES notation for 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide?
The canonical SMILES for 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide is CCC(C)(C)NC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide?
The InChIKey is PALMPRPIIXRGQZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-5-21(3,4)24-20(27)15-6-10-17(11-7-15)23-19(26)14(2)25-30(28,29)18-12-8-16(22)9-13-18/h6-14,25H,5H2,1-4H3,(H,23,26)(H,24,27)/t14-/m0/s1.
What are the key properties of 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide?
4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide has a molecular weight of 451.98 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]amino]-N-(2-methylbutan-2-yl)benzamide is sourced from PubChem (CID 55990856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).