N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide

C17H24ClF2NO2S — CID 121281121

IUPACN-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](c1cc(Cl)ccc1F)C1(O)CCC(F)CC1
InChIInChI=1S/C17H24ClF2NO2S/c1-16(2,3)24(23)21-15(13-10-11(18)4-5-14(13)20)17(22)8-6-12(19)7-9-17/h4-5,10,12,15,21-22H,6-9H2,1-3H3/t12?,15-,17?,24?/m0/s1
InChIKeyQOADJAWKVOSVEV-GGJLFHEUSA-N
MW379.90 g/mol
LogP4.22
Rot. Bonds4

About N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide

N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 121281121) has the molecular formula C17H24ClF2NO2S and a molecular weight of 379.90 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID121281121
Molecular FormulaC17H24ClF2NO2S
Molecular Weight379.90 g/mol
Exact Mass379.12
IUPAC NameN-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](c1cc(Cl)ccc1F)C1(O)CCC(F)CC1
InChIInChI=1S/C17H24ClF2NO2S/c1-16(2,3)24(23)21-15(13-10-11(18)4-5-14(13)20)17(22)8-6-12(19)7-9-17/h4-5,10,12,15,21-22H,6-9H2,1-3H3/t12?,15-,17?,24?/m0/s1
InChIKeyQOADJAWKVOSVEV-GGJLFHEUSA-N
XLogP4.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide (CID 121281121) is N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H](c1cc(Cl)ccc1F)C1(O)CCC(F)CC1.
What is the InChIKey of N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is QOADJAWKVOSVEV-GGJLFHEUSA-N. The full InChI is InChI=1S/C17H24ClF2NO2S/c1-16(2,3)24(23)21-15(13-10-11(18)4-5-14(13)20)17(22)8-6-12(19)7-9-17/h4-5,10,12,15,21-22H,6-9H2,1-3H3/t12?,15-,17?,24?/m0/s1.
What are the key properties of N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 379.90 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 121281121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).