N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C33H43N3O7S — CID 132754912

IUPACN-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H43N3O7S/c1-8-9-16-34-33(38)25(4)35(21-26-10-12-28(41-5)13-11-26)32(37)22-36(27-18-23(2)17-24(3)19-27)44(39,40)29-14-15-30(42-6)31(20-29)43-7/h10-15,17-20,25H,8-9,16,21-22H2,1-7H3,(H,34,38)
InChIKeyKMJVBNJTEASYCD-UHFFFAOYSA-N
MW625.79 g/mol
LogP4.86
Rot. Bonds15

About N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132754912) has the molecular formula C33H43N3O7S and a molecular weight of 625.79 g/mol. Its IUPAC name is N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID132754912
Molecular FormulaC33H43N3O7S
Molecular Weight625.79 g/mol
Exact Mass625.28
IUPAC NameN-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H43N3O7S/c1-8-9-16-34-33(38)25(4)35(21-26-10-12-28(41-5)13-11-26)32(37)22-36(27-18-23(2)17-24(3)19-27)44(39,40)29-14-15-30(42-6)31(20-29)43-7/h10-15,17-20,25H,8-9,16,21-22H2,1-7H3,(H,34,38)
InChIKeyKMJVBNJTEASYCD-UHFFFAOYSA-N
XLogP4.86
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.79
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide
CID 100575516
2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide
CID 133152219
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067409
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100614984
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100525953
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100525946
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132754421
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526697
(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100561237
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132755041
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132750874
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125084561

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 132754912) is N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is KMJVBNJTEASYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O7S/c1-8-9-16-34-33(38)25(4)35(21-26-10-12-28(41-5)13-11-26)32(37)22-36(27-18-23(2)17-24(3)19-27)44(39,40)29-14-15-30(42-6)31(20-29)43-7/h10-15,17-20,25H,8-9,16,21-22H2,1-7H3,(H,34,38).
What are the key properties of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 625.79 g/mol, XLogP of 4.86, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132754912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).