[5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol

C16H27NO5S — CID 90763194

IUPAC[5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol
SMILESNCCC(O)C1=CC=CC(S(=O)(=O)C(O)(O)C2CCCCC2)C1
InChIInChI=1S/C16H27NO5S/c17-10-9-15(18)12-5-4-8-14(11-12)23(21,22)16(19,20)13-6-2-1-3-7-13/h4-5,8,13-15,18-20H,1-3,6-7,9-11,17H2
InChIKeyBSINJMPPUKHFSU-UHFFFAOYSA-N
MW345.46 g/mol
LogP0.58
Rot. Bonds6

About [5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol

[5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol (PubChem CID 90763194) has the molecular formula C16H27NO5S and a molecular weight of 345.46 g/mol. Its IUPAC name is [5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol.

Molecular Properties

Compound Name[5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol
PubChem CID90763194
Molecular FormulaC16H27NO5S
Molecular Weight345.46 g/mol
Exact Mass345.16
IUPAC Name[5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol
SMILESNCCC(O)C1=CC=CC(S(=O)(=O)C(O)(O)C2CCCCC2)C1
InChIInChI=1S/C16H27NO5S/c17-10-9-15(18)12-5-4-8-14(11-12)23(21,22)16(19,20)13-6-2-1-3-7-13/h4-5,8,13-15,18-20H,1-3,6-7,9-11,17H2
InChIKeyBSINJMPPUKHFSU-UHFFFAOYSA-N
XLogP0.58
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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)-3-(cyclohexylmethylsulfonyl)cyclohexa-2,4-dien-1-ol
CID 91056700
1-[[5-(3-Amino-1-hydroxypropyl)-6-methylcyclohexa-2,4-dien-1-yl]sulfonylmethyl]cyclopentan-1-ol
CID 91191935
(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 [5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol?
The IUPAC name of [5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol (CID 90763194) is [5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol.
What is the SMILES notation for [5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol?
The canonical SMILES for [5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol is NCCC(O)C1=CC=CC(S(=O)(=O)C(O)(O)C2CCCCC2)C1.
What is the InChIKey of [5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol?
The InChIKey is BSINJMPPUKHFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5S/c17-10-9-15(18)12-5-4-8-14(11-12)23(21,22)16(19,20)13-6-2-1-3-7-13/h4-5,8,13-15,18-20H,1-3,6-7,9-11,17H2.
What are the key properties of [5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol?
[5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol has a molecular weight of 345.46 g/mol, XLogP of 0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-amino-1-hydroxypropyl)cyclohexa-2,4-dien-1-yl]sulfonyl-cyclohexylmethanediol is sourced from PubChem (CID 90763194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).