N-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide

C16H25FN2O2S — CID 121281266

IUPACN-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](c1cccnc1)C1(O)CCC(F)CC1
InChIInChI=1S/C16H25FN2O2S/c1-15(2,3)22(21)19-14(12-5-4-10-18-11-12)16(20)8-6-13(17)7-9-16/h4-5,10-11,13-14,19-20H,6-9H2,1-3H3/t13?,14-,16?,22?/m0/s1
InChIKeyXEUNJHGJCANRTD-SQXKDAKZSA-N
MW328.45 g/mol
LogP2.82
Rot. Bonds4

About N-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide

N-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide (PubChem CID 121281266) has the molecular formula C16H25FN2O2S and a molecular weight of 328.45 g/mol. Its IUPAC name is N-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide
PubChem CID121281266
Molecular FormulaC16H25FN2O2S
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC NameN-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](c1cccnc1)C1(O)CCC(F)CC1
InChIInChI=1S/C16H25FN2O2S/c1-15(2,3)22(21)19-14(12-5-4-10-18-11-12)16(20)8-6-13(17)7-9-16/h4-5,10-11,13-14,19-20H,6-9H2,1-3H3/t13?,14-,16?,22?/m0/s1
InChIKeyXEUNJHGJCANRTD-SQXKDAKZSA-N
XLogP2.82
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide (CID 121281266) is N-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H](c1cccnc1)C1(O)CCC(F)CC1.
What is the InChIKey of N-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is XEUNJHGJCANRTD-SQXKDAKZSA-N. The full InChI is InChI=1S/C16H25FN2O2S/c1-15(2,3)22(21)19-14(12-5-4-10-18-11-12)16(20)8-6-13(17)7-9-16/h4-5,10-11,13-14,19-20H,6-9H2,1-3H3/t13?,14-,16?,22?/m0/s1.
What are the key properties of N-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide?
N-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 328.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-fluoro-1-hydroxycyclohexyl)-pyridin-3-ylmethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 121281266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).