1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea

C27H30N2O3S — CID 161354866

IUPAC1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc(C3CCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H30N2O3S/c1-20(22-7-3-2-4-8-22)28-27(30)29-25-15-17-26(18-16-25)33(31,32)19-21-11-13-24(14-12-21)23-9-5-6-10-23/h2-4,7-8,11-18,20,23H,5-6,9-10,19H2,1H3,(H2,28,29,30)/t20-/m0/s1
InChIKeyVOKFFGHKQHBHFT-FQEVSTJZSA-N
MW462.62 g/mol
LogP6.20
Rot. Bonds7

About 1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea

1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea (PubChem CID 161354866) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea
PubChem CID161354866
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc(C3CCCC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H30N2O3S/c1-20(22-7-3-2-4-8-22)28-27(30)29-25-15-17-26(18-16-25)33(31,32)19-21-11-13-24(14-12-21)23-9-5-6-10-23/h2-4,7-8,11-18,20,23H,5-6,9-10,19H2,1H3,(H2,28,29,30)/t20-/m0/s1
InChIKeyVOKFFGHKQHBHFT-FQEVSTJZSA-N
XLogP6.20
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522
1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447672
1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 167264008
1-[(4-cyclohexylphenyl)-phenylmethyl]-3-[(1R)-1-phenylethyl]urea
CID 141030171
1-[4-[(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)methyl-methylidene-oxo-λ6-sulfanyl]phenyl]-3-[(1S)-1-phenylethyl]urea
CID 145372986
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea
CID 130447525
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447405
1-phenyl-3-[4-[(1R)-1-[(4-sulfamoylphenyl)carbamoylamino]ethyl]phenyl]urea
CID 52504623
1-(1-chloropropan-2-yl)-3-(4-cyclohexylphenyl)urea
CID 20617044
1-[(4-cyclohexylphenyl)-phenylmethyl]-3-(3-methylsulfonylphenyl)urea
CID 141030160
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea (CID 161354866) is 1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea is C[C@H](NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc(C3CCCC3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea?
The InChIKey is VOKFFGHKQHBHFT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-20(22-7-3-2-4-8-22)28-27(30)29-25-15-17-26(18-16-25)33(31,32)19-21-11-13-24(14-12-21)23-9-5-6-10-23/h2-4,7-8,11-18,20,23H,5-6,9-10,19H2,1H3,(H2,28,29,30)/t20-/m0/s1.
What are the key properties of 1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea?
1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea has a molecular weight of 462.62 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 161354866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).