N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C30H36ClN3O4S — CID 132743378

IUPACN-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-6-23(4)32-30(36)24(5)33(19-25-11-13-26(31)14-12-25)29(35)20-34(27-15-7-21(2)8-16-27)39(37,38)28-17-9-22(3)10-18-28/h7-18,23-24H,6,19-20H2,1-5H3,(H,32,36)
InChIKeyLPEINWAWYGENRZ-UHFFFAOYSA-N
MW570.16 g/mol
LogP5.48
Rot. Bonds11

About N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132743378) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132743378
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC NameN-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-6-23(4)32-30(36)24(5)33(19-25-11-13-26(31)14-12-25)29(35)20-34(27-15-7-21(2)8-16-27)39(37,38)28-17-9-22(3)10-18-28/h7-18,23-24H,6,19-20H2,1-5H3,(H,32,36)
InChIKeyLPEINWAWYGENRZ-UHFFFAOYSA-N
XLogP5.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132749832
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125072216
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125105969
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754715
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125050585
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 125091564
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125075593
N-butan-2-yl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133225651
N-butan-2-yl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132746678
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125102242
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125100017
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125091579

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132743378) is N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is LPEINWAWYGENRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-6-23(4)32-30(36)24(5)33(19-25-11-13-26(31)14-12-25)29(35)20-34(27-15-7-21(2)8-16-27)39(37,38)28-17-9-22(3)10-18-28/h7-18,23-24H,6,19-20H2,1-5H3,(H,32,36).
What are the key properties of N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 570.16 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132743378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).