4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

C26H24ClN3O4S — CID 46872898

IUPAC4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCc1cccc(C(CC(=O)c2ccc(Cl)cc2)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1
InChIInChI=1S/C26H24ClN3O4S/c1-17-4-3-5-20(14-17)24(16-25(31)19-6-8-21(27)9-7-19)28-22-10-12-23(13-11-22)35(32,33)30-26-15-18(2)34-29-26/h3-15,24,28H,16H2,1-2H3,(H,29,30)
InChIKeyVTBJEVJSDQEXLR-UHFFFAOYSA-N
MW510.02 g/mol
LogP6.17
Rot. Bonds9

About 4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 46872898) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID46872898
Molecular FormulaC26H24ClN3O4S
Molecular Weight510.02 g/mol
Exact Mass509.12
IUPAC Name4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCc1cccc(C(CC(=O)c2ccc(Cl)cc2)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1
InChIInChI=1S/C26H24ClN3O4S/c1-17-4-3-5-20(14-17)24(16-25(31)19-6-8-21(27)9-7-19)28-22-10-12-23(13-11-22)35(32,33)30-26-15-18(2)34-29-26/h3-15,24,28H,16H2,1-2H3,(H,29,30)
InChIKeyVTBJEVJSDQEXLR-UHFFFAOYSA-N
XLogP6.17
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.02
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-(4-hydroxyphenyl)-3-oxo-1-phenylpropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 141317866
3-[(4-chlorophenyl)sulfonylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 7542035
4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-N-(4-propan-2-ylphenyl)benzamide
CID 109061783
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
3-(4-chlorophenyl)-3-(3-methylanilino)-1-phenylpropan-1-one
CID 132592096
(3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one
CID 40978401
4-[[1-(3,4-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-3-oxopentyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 46239723
4-[[3-(4-bromophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 141204349
(3R)-5-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-5-oxo-3-phenylpentanoic acid
CID 40583056
4-(chloroamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 162345507
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-methylanilino)propan-1-one
CID 132591655
3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940444

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 46872898) is 4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is Cc1cccc(C(CC(=O)c2ccc(Cl)cc2)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is VTBJEVJSDQEXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-17-4-3-5-20(14-17)24(16-25(31)19-6-8-21(27)9-7-19)28-22-10-12-23(13-11-22)35(32,33)30-26-15-18(2)34-29-26/h3-15,24,28H,16H2,1-2H3,(H,29,30).
What are the key properties of 4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 510.02 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 46872898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).