1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea

C22H28N2O4S — CID 86943653

IUPAC1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea
SMILESCOc1cccc(CC(C)NC(=O)Nc2ccc(S(=O)(=O)C3CCCC3)cc2)c1
InChIInChI=1S/C22H28N2O4S/c1-16(14-17-6-5-7-19(15-17)28-2)23-22(25)24-18-10-12-21(13-11-18)29(26,27)20-8-3-4-9-20/h5-7,10-13,15-16,20H,3-4,8-9,14H2,1-2H3,(H2,23,24,25)
InChIKeyVPMSJSKNNJQZNV-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.16
Rot. Bonds7

About 1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea

1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea (PubChem CID 86943653) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea
PubChem CID86943653
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea
SMILESCOc1cccc(CC(C)NC(=O)Nc2ccc(S(=O)(=O)C3CCCC3)cc2)c1
InChIInChI=1S/C22H28N2O4S/c1-16(14-17-6-5-7-19(15-17)28-2)23-22(25)24-18-10-12-21(13-11-18)29(26,27)20-8-3-4-9-20/h5-7,10-13,15-16,20H,3-4,8-9,14H2,1-2H3,(H2,23,24,25)
InChIKeyVPMSJSKNNJQZNV-UHFFFAOYSA-N
XLogP4.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea
CID 86943626
N-[1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 541954
1-[1-(3-methoxyphenyl)propan-2-yl]-3-(3-pyridin-4-yloxyphenyl)urea
CID 86943708
1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 86943734
N-[2-[[(2S)-1-(3-methoxyphenyl)propan-2-yl]carbamoylamino]ethyl]acetamide
CID 97213130
N-(4-cyclopentylsulfonylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55669945
1-[cyclopropyl-(4-fluorophenyl)methyl]-3-[1-(3-methoxyphenyl)propan-2-yl]urea
CID 86943269
2-(3-methoxyphenyl)-N-(4-propan-2-ylsulfonylphenyl)acetamide
CID 110778748
1-[1-(3-methoxyphenyl)propan-2-yl]-3-(4-methylpentyl)urea
CID 86943125
N-[(2R)-1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918939
N-[1-(3-methoxyphenyl)propan-2-yl]butanamide
CID 174918913
4-(1-hydroxyethyl)-N-[1-(3-methoxyphenyl)propan-2-yl]piperidine-1-carboxamide
CID 111438806

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea?
The IUPAC name of 1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea (CID 86943653) is 1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea?
The canonical SMILES for 1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea is COc1cccc(CC(C)NC(=O)Nc2ccc(S(=O)(=O)C3CCCC3)cc2)c1.
What is the InChIKey of 1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea?
The InChIKey is VPMSJSKNNJQZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16(14-17-6-5-7-19(15-17)28-2)23-22(25)24-18-10-12-21(13-11-18)29(26,27)20-8-3-4-9-20/h5-7,10-13,15-16,20H,3-4,8-9,14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea?
1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea has a molecular weight of 416.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylsulfonylphenyl)-3-[1-(3-methoxyphenyl)propan-2-yl]urea is sourced from PubChem (CID 86943653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).