(2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide

C20H27N3O3S — CID 8517596

IUPAC(2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide
SMILESCC(C)c1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27N3O3S/c1-14(2)17-7-5-16(6-8-17)13-23(4)15(3)20(24)22-18-9-11-19(12-10-18)27(21,25)26/h5-12,14-15H,13H2,1-4H3,(H,22,24)(H2,21,25,26)/t15-/m0/s1
InChIKeyLUKYBILHYHSYLL-HNNXBMFYSA-N
MW389.52 g/mol
LogP2.92
Rot. Bonds7

About (2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide

(2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 8517596) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is (2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide
PubChem CID8517596
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name(2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide
SMILESCC(C)c1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27N3O3S/c1-14(2)17-7-5-16(6-8-17)13-23(4)15(3)20(24)22-18-9-11-19(12-10-18)27(21,25)26/h5-12,14-15H,13H2,1-4H3,(H,22,24)(H2,21,25,26)/t15-/m0/s1
InChIKeyLUKYBILHYHSYLL-HNNXBMFYSA-N
XLogP2.92
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9356865
2-[(2-bromophenyl)methyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 55351564
2-[(2-fluorophenyl)methyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 4845097
(2S)-2-[(2,4-dichlorophenyl)methyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 2657912
(2R)-2-[benzyl(methyl)amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9356689
(2R)-2-[benzyl(methyl)amino]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
CID 32727461
(2S)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 9434113
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 8517560
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 9357083
cyclopropyl-[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 8915940
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 46406134
(2S)-2-[methyl(2-phenoxyethyl)amino]-N-(4-sulfamoylphenyl)propanamide
CID 8514636

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide (CID 8517596) is (2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide is CC(C)c1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of (2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is LUKYBILHYHSYLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14(2)17-7-5-16(6-8-17)13-23(4)15(3)20(24)22-18-9-11-19(12-10-18)27(21,25)26/h5-12,14-15H,13H2,1-4H3,(H,22,24)(H2,21,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide?
(2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 389.52 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 8517596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).