2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H40ClN3O5S — CID 133225323

IUPAC2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C36H40ClN3O5S/c1-26(2)23-38-36(42)34(22-28-12-7-5-8-13-28)39(24-29-14-11-15-31(21-29)45-4)35(41)25-40(33-19-18-30(37)20-27(33)3)46(43,44)32-16-9-6-10-17-32/h5-21,26,34H,22-25H2,1-4H3,(H,38,42)
InChIKeyJOKLUHKAXJIBDJ-UHFFFAOYSA-N
MW662.25 g/mol
LogP6.26
Rot. Bonds14

About 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133225323) has the molecular formula C36H40ClN3O5S and a molecular weight of 662.25 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133225323
Molecular FormulaC36H40ClN3O5S
Molecular Weight662.25 g/mol
Exact Mass661.24
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C36H40ClN3O5S/c1-26(2)23-38-36(42)34(22-28-12-7-5-8-13-28)39(24-29-14-11-15-31(21-29)45-4)35(41)25-40(33-19-18-30(37)20-27(33)3)46(43,44)32-16-9-6-10-17-32/h5-21,26,34H,22-25H2,1-4H3,(H,38,42)
InChIKeyJOKLUHKAXJIBDJ-UHFFFAOYSA-N
XLogP6.26
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.25
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225475
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125080380
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225320
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125090686
(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067486
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132689390
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100712030
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225301
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070937
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125079663
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100546531
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125083569

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133225323) is 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)C(Cc2ccccc2)C(=O)NCC(C)C)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is JOKLUHKAXJIBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O5S/c1-26(2)23-38-36(42)34(22-28-12-7-5-8-13-28)39(24-29-14-11-15-31(21-29)45-4)35(41)25-40(33-19-18-30(37)20-27(33)3)46(43,44)32-16-9-6-10-17-32/h5-21,26,34H,22-25H2,1-4H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 662.25 g/mol, XLogP of 6.26, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133225323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).