1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea

C27H32N2O3S — CID 167263989

IUPAC1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea
SMILESCc1ccc(CS(=O)(=O)c2ccc(NC(=O)NC(C)C3=CCCC=C3)cc2C2CC2)cc1C
InChIInChI=1S/C27H32N2O3S/c1-18-9-10-21(15-19(18)2)17-33(31,32)26-14-13-24(16-25(26)23-11-12-23)29-27(30)28-20(3)22-7-5-4-6-8-22/h5,7-10,13-16,20,23H,4,6,11-12,17H2,1-3H3,(H2,28,29,30)
InChIKeyWCOJKBZUDLGXST-UHFFFAOYSA-N
MW464.63 g/mol
LogP5.94
Rot. Bonds7

About 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea

1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea (PubChem CID 167263989) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea.

Molecular Properties

Compound Name1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea
PubChem CID167263989
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea
SMILESCc1ccc(CS(=O)(=O)c2ccc(NC(=O)NC(C)C3=CCCC=C3)cc2C2CC2)cc1C
InChIInChI=1S/C27H32N2O3S/c1-18-9-10-21(15-19(18)2)17-33(31,32)26-14-13-24(16-25(26)23-11-12-23)29-27(30)28-20(3)22-7-5-4-6-8-22/h5,7-10,13-16,20,23H,4,6,11-12,17H2,1-3H3,(H2,28,29,30)
InChIKeyWCOJKBZUDLGXST-UHFFFAOYSA-N
XLogP5.94
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea
CID 167263816
1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 140810582
1-(3,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890307
methyl 2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 3570816
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea
CID 161393431
1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea
CID 161354866
N-[[4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 159658715
(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
CID 54991355
1-[4-(3,4-dimethylanilino)phenyl]-3-propan-2-ylurea
CID 112986366
1-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(3,4-dimethylphenyl)urea
CID 100694624
N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
CID 69116066
1-[3-[(3-hydroxyphenyl)methylsulfonyl]-4-methylphenyl]-3-(4-methylphenyl)urea
CID 160725572

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea?
The IUPAC name of 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea (CID 167263989) is 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea.
What is the SMILES notation for 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea?
The canonical SMILES for 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea is Cc1ccc(CS(=O)(=O)c2ccc(NC(=O)NC(C)C3=CCCC=C3)cc2C2CC2)cc1C.
What is the InChIKey of 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea?
The InChIKey is WCOJKBZUDLGXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-18-9-10-21(15-19(18)2)17-33(31,32)26-14-13-24(16-25(26)23-11-12-23)29-27(30)28-20(3)22-7-5-4-6-8-22/h5,7-10,13-16,20,23H,4,6,11-12,17H2,1-3H3,(H2,28,29,30).
What are the key properties of 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea?
1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea has a molecular weight of 464.63 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[3-cyclopropyl-4-[(3,4-dimethylphenyl)methylsulfonyl]phenyl]urea is sourced from PubChem (CID 167263989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).