2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide

C30H36FN3O7S — CID 132695353

IUPAC2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H36FN3O7S/c1-6-17-32-30(36)21(2)33(19-22-7-13-25(39-3)14-8-22)29(35)20-34(24-11-9-23(31)10-12-24)42(37,38)26-15-16-27(40-4)28(18-26)41-5/h7-16,18,21H,6,17,19-20H2,1-5H3,(H,32,36)
InChIKeyFBBAYWZIHVOZPQ-UHFFFAOYSA-N
MW601.70 g/mol
LogP3.99
Rot. Bonds14

About 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132695353) has the molecular formula C30H36FN3O7S and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
PubChem CID132695353
Molecular FormulaC30H36FN3O7S
Molecular Weight601.70 g/mol
Exact Mass601.23
IUPAC Name2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H36FN3O7S/c1-6-17-32-30(36)21(2)33(19-22-7-13-25(39-3)14-8-22)29(35)20-34(24-11-9-23(31)10-12-24)42(37,38)26-15-16-27(40-4)28(18-26)41-5/h7-16,18,21H,6,17,19-20H2,1-5H3,(H,32,36)
InChIKeyFBBAYWZIHVOZPQ-UHFFFAOYSA-N
XLogP3.99
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132753059
(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-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132750874
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526697
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylpropanamide
CID 100506870
2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132693439
N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132744325
(2R)-2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526740
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132695187
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132747132
2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132691942

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 132695353) is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is FBBAYWZIHVOZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O7S/c1-6-17-32-30(36)21(2)33(19-22-7-13-25(39-3)14-8-22)29(35)20-34(24-11-9-23(31)10-12-24)42(37,38)26-15-16-27(40-4)28(18-26)41-5/h7-16,18,21H,6,17,19-20H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 601.70 g/mol, XLogP of 3.99, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132695353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).