2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C30H36FN3O6S — CID 132747132

IUPAC2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)C(C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C30H36FN3O6S/c1-21(2)18-32-30(36)22(3)33(19-23-6-12-26(39-4)13-7-23)29(35)20-34(25-10-8-24(31)9-11-25)41(37,38)28-16-14-27(40-5)15-17-28/h6-17,21-22H,18-20H2,1-5H3,(H,32,36)
InChIKeyWBRRBSGLRNSCTJ-UHFFFAOYSA-N
MW585.70 g/mol
LogP4.23
Rot. Bonds13

About 2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132747132) has the molecular formula C30H36FN3O6S and a molecular weight of 585.70 g/mol. Its IUPAC name is 2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132747132
Molecular FormulaC30H36FN3O6S
Molecular Weight585.70 g/mol
Exact Mass585.23
IUPAC Name2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)C(C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C30H36FN3O6S/c1-21(2)18-32-30(36)22(3)33(19-23-6-12-26(39-4)13-7-23)29(35)20-34(25-10-8-24(31)9-11-25)41(37,38)28-16-14-27(40-5)15-17-28/h6-17,21-22H,18-20H2,1-5H3,(H,32,36)
InChIKeyWBRRBSGLRNSCTJ-UHFFFAOYSA-N
XLogP4.23
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.70
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132743009
(2R)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067770
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132753059
N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132744325
(2S)-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100687494
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132684840
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132686460
2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132693439
(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125083385
2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132736954
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132750949
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067347

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132747132) is 2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)C(C)C(=O)NCC(C)C)cc1.
What is the InChIKey of 2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is WBRRBSGLRNSCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O6S/c1-21(2)18-32-30(36)22(3)33(19-23-6-12-26(39-4)13-7-23)29(35)20-34(25-10-8-24(31)9-11-25)41(37,38)28-16-14-27(40-5)15-17-28/h6-17,21-22H,18-20H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 585.70 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132747132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).