2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol

C17H27NO4S — CID 25192871

IUPAC2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol
SMILESCOC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)O)cc2)CC1
InChIInChI=1S/C17H27NO4S/c1-16(2,19)14-6-8-15(9-7-14)23(20,21)18-12-5-10-17(3,22-4)11-13-18/h6-9,19H,5,10-13H2,1-4H3
InChIKeyHUYFCLIOUPPGDS-UHFFFAOYSA-N
MW341.47 g/mol
LogP2.49
Rot. Bonds4

About 2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol

2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol (PubChem CID 25192871) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is 2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol
PubChem CID25192871
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol
SMILESCOC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)O)cc2)CC1
InChIInChI=1S/C17H27NO4S/c1-16(2,19)14-6-8-15(9-7-14)23(20,21)18-12-5-10-17(3,22-4)11-13-18/h6-9,19H,5,10-13H2,1-4H3
InChIKeyHUYFCLIOUPPGDS-UHFFFAOYSA-N
XLogP2.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol?
The IUPAC name of 2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol (CID 25192871) is 2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol?
The canonical SMILES for 2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol is COC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)O)cc2)CC1.
What is the InChIKey of 2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol?
The InChIKey is HUYFCLIOUPPGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-16(2,19)14-6-8-15(9-7-14)23(20,21)18-12-5-10-17(3,22-4)11-13-18/h6-9,19H,5,10-13H2,1-4H3.
What are the key properties of 2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol?
2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol has a molecular weight of 341.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-4-methylazepan-1-yl)sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 25192871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).