4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C27H38FN3O4S — CID 132730977

IUPAC4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C27H38FN3O4S/c1-19(2)17-29-27(33)22(5)30(18-23-9-11-24(28)12-10-23)26(32)8-7-13-31(36(6,34)35)25-15-20(3)14-21(4)16-25/h9-12,14-16,19,22H,7-8,13,17-18H2,1-6H3,(H,29,33)
InChIKeyOVQGJSYFCUPLJO-UHFFFAOYSA-N
MW519.68 g/mol
LogP4.18
Rot. Bonds12

About 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132730977) has the molecular formula C27H38FN3O4S and a molecular weight of 519.68 g/mol. Its IUPAC name is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132730977
Molecular FormulaC27H38FN3O4S
Molecular Weight519.68 g/mol
Exact Mass519.26
IUPAC Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C27H38FN3O4S/c1-19(2)17-29-27(33)22(5)30(18-23-9-11-24(28)12-10-23)26(32)8-7-13-31(36(6,34)35)25-15-20(3)14-21(4)16-25/h9-12,14-16,19,22H,7-8,13,17-18H2,1-6H3,(H,29,33)
InChIKeyOVQGJSYFCUPLJO-UHFFFAOYSA-N
XLogP4.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125077891
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125070669
4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082918
N-[(4-fluorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082187
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132729657
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132738042
(2R)-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125070209
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132629718
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132737360
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 133232367
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257229
N-[(4-bromophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133211876

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 132730977) is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is Cc1cc(C)cc(N(CCCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is OVQGJSYFCUPLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O4S/c1-19(2)17-29-27(33)22(5)30(18-23-9-11-24(28)12-10-23)26(32)8-7-13-31(36(6,34)35)25-15-20(3)14-21(4)16-25/h9-12,14-16,19,22H,7-8,13,17-18H2,1-6H3,(H,29,33).
What are the key properties of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 519.68 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132730977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).