2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C29H34FN3O5S — CID 132688771

IUPAC2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H34FN3O5S/c1-5-27(29(35)31-21(2)3)32(19-22-11-13-23(30)14-12-22)28(34)20-33(24-9-7-6-8-10-24)39(36,37)26-17-15-25(38-4)16-18-26/h6-18,21,27H,5,19-20H2,1-4H3,(H,31,35)
InChIKeyXBUHUBSQGLIGJD-UHFFFAOYSA-N
MW555.67 g/mol
LogP4.36
Rot. Bonds12

About 2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132688771) has the molecular formula C29H34FN3O5S and a molecular weight of 555.67 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID132688771
Molecular FormulaC29H34FN3O5S
Molecular Weight555.67 g/mol
Exact Mass555.22
IUPAC Name2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H34FN3O5S/c1-5-27(29(35)31-21(2)3)32(19-22-11-13-23(30)14-12-22)28(34)20-33(24-9-7-6-8-10-24)39(36,37)26-17-15-25(38-4)16-18-26/h6-18,21,27H,5,19-20H2,1-4H3,(H,31,35)
InChIKeyXBUHUBSQGLIGJD-UHFFFAOYSA-N
XLogP4.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132691945
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132735482
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132691159
(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647518
N-butan-2-yl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132750036
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125103678
(2S)-N-cyclohexyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100598102
(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100540473
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577970
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067537
2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132678906
(2S)-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100687494

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 132688771) is 2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is XBUHUBSQGLIGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O5S/c1-5-27(29(35)31-21(2)3)32(19-22-11-13-23(30)14-12-22)28(34)20-33(24-9-7-6-8-10-24)39(36,37)26-17-15-25(38-4)16-18-26/h6-18,21,27H,5,19-20H2,1-4H3,(H,31,35).
What are the key properties of 2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 555.67 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132688771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).