N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C30H36ClN3O4S — CID 132743539

IUPACN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)c2cccc(C)c2)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-21-10-16-27(17-11-21)39(37,38)34(26-9-7-8-22(2)18-26)20-28(35)33(19-24-12-14-25(31)15-13-24)23(3)29(36)32-30(4,5)6/h7-18,23H,19-20H2,1-6H3,(H,32,36)
InChIKeyBKAIOHKUZJSLRV-UHFFFAOYSA-N
MW570.16 g/mol
LogP5.48
Rot. Bonds9

About N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132743539) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132743539
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)c2cccc(C)c2)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-21-10-16-27(17-11-21)39(37,38)34(26-9-7-8-22(2)18-26)20-28(35)33(19-24-12-14-25(31)15-13-24)23(3)29(36)32-30(4,5)6/h7-18,23H,19-20H2,1-6H3,(H,32,36)
InChIKeyBKAIOHKUZJSLRV-UHFFFAOYSA-N
XLogP5.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739882
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125091536
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133153749
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132739987
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125056792
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754835
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100666941
(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125056226
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754833
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132743180
2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132689086
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739898

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132743539) is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)c2cccc(C)c2)cc1.
What is the InChIKey of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is BKAIOHKUZJSLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-21-10-16-27(17-11-21)39(37,38)34(26-9-7-8-22(2)18-26)20-28(35)33(19-24-12-14-25(31)15-13-24)23(3)29(36)32-30(4,5)6/h7-18,23H,19-20H2,1-6H3,(H,32,36).
What are the key properties of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 570.16 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132743539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).