(2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C30H36FN3O4S — CID 100559980

IUPAC(2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H36FN3O4S/c1-5-19-32-30(36)28(6-2)33(20-24-11-7-22(3)8-12-24)29(35)21-34(26-15-9-23(4)10-16-26)39(37,38)27-17-13-25(31)14-18-27/h7-18,28H,5-6,19-21H2,1-4H3,(H,32,36)/t28-/m1/s1
InChIKeyUTQUNKVQYJCZLY-MUUNZHRXSA-N
MW553.70 g/mol
LogP4.97
Rot. Bonds12

About (2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100559980) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100559980
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC Name(2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H36FN3O4S/c1-5-19-32-30(36)28(6-2)33(20-24-11-7-22(3)8-12-24)29(35)21-34(26-15-9-23(4)10-16-26)39(37,38)27-17-13-25(31)14-18-27/h7-18,28H,5-6,19-21H2,1-4H3,(H,32,36)/t28-/m1/s1
InChIKeyUTQUNKVQYJCZLY-MUUNZHRXSA-N
XLogP4.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 100539505
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 132691160
(2S)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 100580157
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132693291
2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132683926
2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132686971
(2S)-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100551929
N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132747891
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132695187
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125089601
N-ethyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132683975
2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide
CID 132944376

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100559980) is (2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is UTQUNKVQYJCZLY-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-5-19-32-30(36)28(6-2)33(20-24-11-7-22(3)8-12-24)29(35)21-34(26-15-9-23(4)10-16-26)39(37,38)27-17-13-25(31)14-18-27/h7-18,28H,5-6,19-21H2,1-4H3,(H,32,36)/t28-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 553.70 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100559980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).