1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea

C25H27ClN2O3S — CID 159292484

IUPAC1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea
SMILESCCCCc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Cc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C25H27ClN2O3S/c1-3-4-5-19-9-14-22(15-10-19)27-25(29)28-23-13-6-18(2)24(16-23)32(30,31)17-20-7-11-21(26)12-8-20/h6-16H,3-5,17H2,1-2H3,(H2,27,28,29)
InChIKeyLAHKQDBOULYWGC-UHFFFAOYSA-N
MW471.02 g/mol
LogP6.61
Rot. Bonds8

About 1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea

1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea (PubChem CID 159292484) has the molecular formula C25H27ClN2O3S and a molecular weight of 471.02 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea
PubChem CID159292484
Molecular FormulaC25H27ClN2O3S
Molecular Weight471.02 g/mol
Exact Mass470.14
IUPAC Name1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea
SMILESCCCCc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Cc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C25H27ClN2O3S/c1-3-4-5-19-9-14-22(15-10-19)27-25(29)28-23-13-6-18(2)24(16-23)32(30,31)17-20-7-11-21(26)12-8-20/h6-16H,3-5,17H2,1-2H3,(H2,27,28,29)
InChIKeyLAHKQDBOULYWGC-UHFFFAOYSA-N
XLogP6.61
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea
CID 161393431
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea
CID 159707443
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158215251
1-(4-butylphenyl)-3-(3,4-dimethylphenyl)urea
CID 108894025
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
N-(4-butylphenyl)-3-(4-chlorophenyl)sulfonylpropanamide
CID 2477289
1-(4-butylphenyl)-3-(2,4,5-trimethylphenyl)urea
CID 3705190
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
1-[3-[(3-hydroxyphenyl)methylsulfonyl]-4-methylphenyl]-3-(4-methylphenyl)urea
CID 160725572
[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate
CID 153074122
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)urea
CID 769283
5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946823

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea?
The IUPAC name of 1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea (CID 159292484) is 1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea?
The canonical SMILES for 1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea is CCCCc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Cc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea?
The InChIKey is LAHKQDBOULYWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S/c1-3-4-5-19-9-14-22(15-10-19)27-25(29)28-23-13-6-18(2)24(16-23)32(30,31)17-20-7-11-21(26)12-8-20/h6-16H,3-5,17H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea?
1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea has a molecular weight of 471.02 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea is sourced from PubChem (CID 159292484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).