N-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide

C16H25ClN2O2S — CID 121281010

IUPACN-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](c1cccc(Cl)n1)C1(O)CCCCC1
InChIInChI=1S/C16H25ClN2O2S/c1-15(2,3)22(21)19-14(12-8-7-9-13(17)18-12)16(20)10-5-4-6-11-16/h7-9,14,19-20H,4-6,10-11H2,1-3H3/t14-,22?/m0/s1
InChIKeyRAHPVHDMOCXNRA-XLEXHMCLSA-N
MW344.91 g/mol
LogP3.52
Rot. Bonds4

About N-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide

N-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 121281010) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is N-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID121281010
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC NameN-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](c1cccc(Cl)n1)C1(O)CCCCC1
InChIInChI=1S/C16H25ClN2O2S/c1-15(2,3)22(21)19-14(12-8-7-9-13(17)18-12)16(20)10-5-4-6-11-16/h7-9,14,19-20H,4-6,10-11H2,1-3H3/t14-,22?/m0/s1
InChIKeyRAHPVHDMOCXNRA-XLEXHMCLSA-N
XLogP3.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide (CID 121281010) is N-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H](c1cccc(Cl)n1)C1(O)CCCCC1.
What is the InChIKey of N-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is RAHPVHDMOCXNRA-XLEXHMCLSA-N. The full InChI is InChI=1S/C16H25ClN2O2S/c1-15(2,3)22(21)19-14(12-8-7-9-13(17)18-12)16(20)10-5-4-6-11-16/h7-9,14,19-20H,4-6,10-11H2,1-3H3/t14-,22?/m0/s1.
What are the key properties of N-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide?
N-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 344.91 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(6-chloro-2-pyridinyl)-(1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 121281010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).