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

C30H36ClN3O5S — CID 132747484

IUPACN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H36ClN3O5S/c1-21-11-17-26(18-12-21)40(37,38)34(24-13-15-25(39-6)16-14-24)20-28(35)33(19-23-9-7-8-10-27(23)31)22(2)29(36)32-30(3,4)5/h7-18,22H,19-20H2,1-6H3,(H,32,36)
InChIKeyJZIQAJNOJJUNRN-UHFFFAOYSA-N
MW586.15 g/mol
LogP5.18
Rot. Bonds10

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

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132747484) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132747484
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H36ClN3O5S/c1-21-11-17-26(18-12-21)40(37,38)34(24-13-15-25(39-6)16-14-24)20-28(35)33(19-23-9-7-8-10-27(23)31)22(2)29(36)32-30(3,4)5/h7-18,22H,19-20H2,1-6H3,(H,32,36)
InChIKeyJZIQAJNOJJUNRN-UHFFFAOYSA-N
XLogP5.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743987
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 133145659
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125103304
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125081483
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100552269
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125106377
N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132747466
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125059800
2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132635245
(2R)-N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125060523
N-tert-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132748438
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125095427

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132747484) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is JZIQAJNOJJUNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-21-11-17-26(18-12-21)40(37,38)34(24-13-15-25(39-6)16-14-24)20-28(35)33(19-23-9-7-8-10-27(23)31)22(2)29(36)32-30(3,4)5/h7-18,22H,19-20H2,1-6H3,(H,32,36).
What are the key properties of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 586.15 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132747484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).