2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C30H36ClN3O5S — CID 132747249

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)C(C)C(=O)NCC(C)C)c1
InChIInChI=1S/C30H36ClN3O5S/c1-21(2)18-32-30(36)23(4)33(19-24-9-7-11-27(17-24)39-5)29(35)20-34(26-10-6-8-22(3)16-26)40(37,38)28-14-12-25(31)13-15-28/h6-17,21,23H,18-20H2,1-5H3,(H,32,36)
InChIKeyWSGVJDALNVROHL-UHFFFAOYSA-N
MW586.15 g/mol
LogP5.04
Rot. Bonds12

About 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132747249) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132747249
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)C(C)C(=O)NCC(C)C)c1
InChIInChI=1S/C30H36ClN3O5S/c1-21(2)18-32-30(36)23(4)33(19-24-9-7-11-27(17-24)39-5)29(35)20-34(26-10-6-8-22(3)16-26)40(37,38)28-14-12-25(31)13-15-28/h6-17,21,23H,18-20H2,1-5H3,(H,32,36)
InChIKeyWSGVJDALNVROHL-UHFFFAOYSA-N
XLogP5.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125071166
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100604923
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125084999
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132743180
(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067486
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132738808
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132745917
(2R)-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125074730
2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132742057
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132753868
(2R)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125071055
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068089

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132747249) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)C(C)C(=O)NCC(C)C)c1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is WSGVJDALNVROHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-21(2)18-32-30(36)23(4)33(19-24-9-7-11-27(17-24)39-5)29(35)20-34(26-10-6-8-22(3)16-26)40(37,38)28-14-12-25(31)13-15-28/h6-17,21,23H,18-20H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 586.15 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132747249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).