4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid

C23H28F2N2O5S — CID 167456151

IUPAC4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid
SMILESCOc1ccc(NC(=O)C2(c3ccccc3C(C)C)CCC(S(=O)O)CC2)c(OC(F)F)n1
InChIInChI=1S/C23H28F2N2O5S/c1-14(2)16-6-4-5-7-17(16)23(12-10-15(11-13-23)33(29)30)21(28)26-18-8-9-19(31-3)27-20(18)32-22(24)25/h4-9,14-15,22H,10-13H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyJWSNGJMBCDJUNF-UHFFFAOYSA-N
MW482.55 g/mol
LogP4.86
Rot. Bonds8

About 4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid

4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid (PubChem CID 167456151) has the molecular formula C23H28F2N2O5S and a molecular weight of 482.55 g/mol. Its IUPAC name is 4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid.

Molecular Properties

Compound Name4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid
PubChem CID167456151
Molecular FormulaC23H28F2N2O5S
Molecular Weight482.55 g/mol
Exact Mass482.17
IUPAC Name4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid
SMILESCOc1ccc(NC(=O)C2(c3ccccc3C(C)C)CCC(S(=O)O)CC2)c(OC(F)F)n1
InChIInChI=1S/C23H28F2N2O5S/c1-14(2)16-6-4-5-7-17(16)23(12-10-15(11-13-23)33(29)30)21(28)26-18-8-9-19(31-3)27-20(18)32-22(24)25/h4-9,14-15,22H,10-13H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyJWSNGJMBCDJUNF-UHFFFAOYSA-N
XLogP4.86
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 167456210
3-(2-amino-2-oxoethyl)-N-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 175840291
N-(2,6-dimethoxy-3-pyridinyl)-3-(hydroxymethyl)-1-(2-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 167456140
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-4-(2-propan-2-ylphenyl)oxane-4-carboxamide
CID 167456118
3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid
CID 175090918
tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 146265796
N-[4-(difluoromethoxy)-6-methoxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)oxetane-3-carboxamide
CID 167456311
[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl] methanesulfonate
CID 167456277
ethyl 2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)cyclobutyl]acetate
CID 167456389
cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 146265739
3-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(4-methylcyclohexyl)-1-(2-propan-2-ylphenyl)urea
CID 167457161
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 146265685

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid?
The IUPAC name of 4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid (CID 167456151) is 4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid.
What is the SMILES notation for 4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid?
The canonical SMILES for 4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid is COc1ccc(NC(=O)C2(c3ccccc3C(C)C)CCC(S(=O)O)CC2)c(OC(F)F)n1.
What is the InChIKey of 4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid?
The InChIKey is JWSNGJMBCDJUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O5S/c1-14(2)16-6-4-5-7-17(16)23(12-10-15(11-13-23)33(29)30)21(28)26-18-8-9-19(31-3)27-20(18)32-22(24)25/h4-9,14-15,22H,10-13H2,1-3H3,(H,26,28)(H,29,30).
What are the key properties of 4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid?
4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid has a molecular weight of 482.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid is sourced from PubChem (CID 167456151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).