3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea

C16H22F2N2O5S — CID 96998039

IUPAC3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea
SMILESCOc1ccc(NC(=O)N(C)[C@H]2CCC[C@H]2S(C)(=O)=O)cc1OC(F)F
InChIInChI=1S/C16H22F2N2O5S/c1-20(11-5-4-6-14(11)26(3,22)23)16(21)19-10-7-8-12(24-2)13(9-10)25-15(17)18/h7-9,11,14-15H,4-6H2,1-3H3,(H,19,21)/t11-,14+/m0/s1
InChIKeyNZNCOCBHRPZWJQ-SMDDNHRTSA-N
MW392.42 g/mol
LogP2.73
Rot. Bonds6

About 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea

3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea (PubChem CID 96998039) has the molecular formula C16H22F2N2O5S and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea
PubChem CID96998039
Molecular FormulaC16H22F2N2O5S
Molecular Weight392.42 g/mol
Exact Mass392.12
IUPAC Name3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea
SMILESCOc1ccc(NC(=O)N(C)[C@H]2CCC[C@H]2S(C)(=O)=O)cc1OC(F)F
InChIInChI=1S/C16H22F2N2O5S/c1-20(11-5-4-6-14(11)26(3,22)23)16(21)19-10-7-8-12(24-2)13(9-10)25-15(17)18/h7-9,11,14-15H,4-6H2,1-3H3,(H,19,21)/t11-,14+/m0/s1
InChIKeyNZNCOCBHRPZWJQ-SMDDNHRTSA-N
XLogP2.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-(2-methylsulfonylcyclopentyl)urea
CID 71849125
3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 94819523
1-cyclohexyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea
CID 134039305
2,2-dichloro-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methylcyclopropane-1-carboxamide
CID 46552870
(2R)-N-[3-(difluoromethoxy)-4-methoxyphenyl]pyrrolidine-2-carboxamide
CID 103794468
cis-(1S,2R)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylcyclopropane-1-carboxamide
CID 25465638
cis-(1R,2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylcyclopropane-1-carboxamide
CID 25465635
N-[3-(difluoromethoxy)-4-methoxyphenyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 18280720
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 86988216
3-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]cyclopentane-1-carboxamide
CID 66009363
N-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55539384
2-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 43712827

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea?
The IUPAC name of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea (CID 96998039) is 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea.
What is the SMILES notation for 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea?
The canonical SMILES for 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea is COc1ccc(NC(=O)N(C)[C@H]2CCC[C@H]2S(C)(=O)=O)cc1OC(F)F.
What is the InChIKey of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea?
The InChIKey is NZNCOCBHRPZWJQ-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H22F2N2O5S/c1-20(11-5-4-6-14(11)26(3,22)23)16(21)19-10-7-8-12(24-2)13(9-10)25-15(17)18/h7-9,11,14-15H,4-6H2,1-3H3,(H,19,21)/t11-,14+/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea?
3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea has a molecular weight of 392.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[(1S,2R)-2-methylsulfonylcyclopentyl]urea is sourced from PubChem (CID 96998039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).