2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C33H43N3O6S — CID 132752155

IUPAC2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H43N3O6S/c1-8-29(33(38)34-20-23(2)3)35(21-26-13-9-24(4)10-14-26)32(37)22-36(27-15-11-25(5)12-16-27)43(39,40)28-17-18-30(41-6)31(19-28)42-7/h9-19,23,29H,8,20-22H2,1-7H3,(H,34,38)
InChIKeyJBGZRRJRWLXPNK-UHFFFAOYSA-N
MW609.79 g/mol
LogP5.10
Rot. Bonds14

About 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132752155) has the molecular formula C33H43N3O6S and a molecular weight of 609.79 g/mol. Its IUPAC name is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132752155
Molecular FormulaC33H43N3O6S
Molecular Weight609.79 g/mol
Exact Mass609.29
IUPAC Name2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H43N3O6S/c1-8-29(33(38)34-20-23(2)3)35(21-26-13-9-24(4)10-14-26)32(37)22-36(27-15-11-25(5)12-16-27)43(39,40)28-17-18-30(41-6)31(19-28)42-7/h9-19,23,29H,8,20-22H2,1-7H3,(H,34,38)
InChIKeyJBGZRRJRWLXPNK-UHFFFAOYSA-N
XLogP5.10
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.79
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132756576
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132758035
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125075709
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506184
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132695187
(2R)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560990
N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132752222
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132754888
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132749219
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132692963
(2S)-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558760
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125067332

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132752155) is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is JBGZRRJRWLXPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O6S/c1-8-29(33(38)34-20-23(2)3)35(21-26-13-9-24(4)10-14-26)32(37)22-36(27-15-11-25(5)12-16-27)43(39,40)28-17-18-30(41-6)31(19-28)42-7/h9-19,23,29H,8,20-22H2,1-7H3,(H,34,38).
What are the key properties of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 609.79 g/mol, XLogP of 5.10, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132752155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).