1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol

C16H27NO4S — CID 91191935

IUPAC1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol
SMILESCC1C(C(O)CCN)=CC=CC1S(=O)(=O)CC1(O)CCCC1
InChIInChI=1S/C16H27NO4S/c1-12-13(14(18)7-10-17)5-4-6-15(12)22(20,21)11-16(19)8-2-3-9-16/h4-6,12,14-15,18-19H,2-3,7-11,17H2,1H3
InChIKeySVLYXTFDZBVLQO-UHFFFAOYSA-N
MW329.46 g/mol
LogP0.92
Rot. Bonds6

About 1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol

1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol (PubChem CID 91191935) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is 1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol
PubChem CID91191935
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Name1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol
SMILESCC1C(C(O)CCN)=CC=CC1S(=O)(=O)CC1(O)CCCC1
InChIInChI=1S/C16H27NO4S/c1-12-13(14(18)7-10-17)5-4-6-15(12)22(20,21)11-16(19)8-2-3-9-16/h4-6,12,14-15,18-19H,2-3,7-11,17H2,1H3
InChIKeySVLYXTFDZBVLQO-UHFFFAOYSA-N
XLogP0.92
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol with MolForge

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Related Compounds

3-Amino-1-[3-(cyclohexylmethylsulfinyl)-6-fluorocyclohepta-1,3,5-trien-1-yl]propan-1-ol
CID 143954770
[5-(3-Amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol
CID 90763194
1-Amino-6-(2-ethylbutylsulfonyl)-4,8-dimethylnona-4,6,8-trien-3-ol
CID 90941396
5-(3-Amino-1-hydroxypropyl)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol
CID 91056700
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol;ethane
CID 143954806
(E)-1-amino-6-(cyclohexylmethylsulfinyl)-4-[(Z)-prop-1-enyl]hept-4-en-3-ol
CID 143954807

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol?
The IUPAC name of 1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol (CID 91191935) is 1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol?
The canonical SMILES for 1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol is CC1C(C(O)CCN)=CC=CC1S(=O)(=O)CC1(O)CCCC1.
What is the InChIKey of 1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol?
The InChIKey is SVLYXTFDZBVLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-12-13(14(18)7-10-17)5-4-6-15(12)22(20,21)11-16(19)8-2-3-9-16/h4-6,12,14-15,18-19H,2-3,7-11,17H2,1H3.
What are the key properties of 1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol?
1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol has a molecular weight of 329.46 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol is sourced from PubChem (CID 91191935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).