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

C34H45N3O6S — CID 132754421

IUPACN-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H45N3O6S/c1-8-10-17-35-34(39)30(9-2)36(22-27-13-11-24(3)12-14-27)33(38)23-37(28-19-25(4)18-26(5)20-28)44(40,41)29-15-16-31(42-6)32(21-29)43-7/h11-16,18-21,30H,8-10,17,22-23H2,1-7H3,(H,35,39)
InChIKeyDBJKSMSUOFGBRI-UHFFFAOYSA-N
MW623.82 g/mol
LogP5.55
Rot. Bonds15

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

N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 132754421) has the molecular formula C34H45N3O6S and a molecular weight of 623.82 g/mol. Its IUPAC name is N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID132754421
Molecular FormulaC34H45N3O6S
Molecular Weight623.82 g/mol
Exact Mass623.30
IUPAC NameN-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H45N3O6S/c1-8-10-17-35-34(39)30(9-2)36(22-27-13-11-24(3)12-14-27)33(38)23-37(28-19-25(4)18-26(5)20-28)44(40,41)29-15-16-31(42-6)32(21-29)43-7/h11-16,18-21,30H,8-10,17,22-23H2,1-7H3,(H,35,39)
InChIKeyDBJKSMSUOFGBRI-UHFFFAOYSA-N
XLogP5.55
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.82
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132755041
(2S)-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propylbutanamide
CID 100573749
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132754912
(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
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132752155
(2S)-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558760
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide
CID 100635901
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
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125082350
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132692963

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 132754421) is N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(C)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-methylphenyl)methyl]amino]butanamide?
The InChIKey is DBJKSMSUOFGBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O6S/c1-8-10-17-35-34(39)30(9-2)36(22-27-13-11-24(3)12-14-27)33(38)23-37(28-19-25(4)18-26(5)20-28)44(40,41)29-15-16-31(42-6)32(21-29)43-7/h11-16,18-21,30H,8-10,17,22-23H2,1-7H3,(H,35,39).
What are the key properties of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 623.82 g/mol, XLogP of 5.55, 15 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132754421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).