1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol

C17H31NO3S — CID 154785740

IUPAC1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol
SMILESCC1=C(C=CC(C)NCC(O)CS(C)(=O)=O)C(C)(C)CCC1
InChIInChI=1S/C17H31NO3S/c1-13-7-6-10-17(3,4)16(13)9-8-14(2)18-11-15(19)12-22(5,20)21/h8-9,14-15,18-19H,6-7,10-12H2,1-5H3
InChIKeyDAWLZBNPYWHVME-UHFFFAOYSA-N
MW329.51 g/mol
LogP2.45
Rot. Bonds7

About 1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol

1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol (PubChem CID 154785740) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol.

Molecular Properties

Compound Name1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol
PubChem CID154785740
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Name1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol
SMILESCC1=C(C=CC(C)NCC(O)CS(C)(=O)=O)C(C)(C)CCC1
InChIInChI=1S/C17H31NO3S/c1-13-7-6-10-17(3,4)16(13)9-8-14(2)18-11-15(19)12-22(5,20)21/h8-9,14-15,18-19H,6-7,10-12H2,1-5H3
InChIKeyDAWLZBNPYWHVME-UHFFFAOYSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 76968694
5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
CID 71336953
(E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile
CID 129412182
3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol
CID 590095
(2Z,4E,6R,7R,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-triene-1,6-diol
CID 11088042
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
butan-2-yloxy-[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl]phosphinic acid
CID 173224633
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,8-dien-4-yne-1,6-diol
CID 85345537
(3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid
CID 18607055
ethane;4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]benzaldehyde
CID 142889389
[(2E,4E,8E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
CID 14033761

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol?
The IUPAC name of 1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol (CID 154785740) is 1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol.
What is the SMILES notation for 1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol?
The canonical SMILES for 1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol is CC1=C(C=CC(C)NCC(O)CS(C)(=O)=O)C(C)(C)CCC1.
What is the InChIKey of 1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol?
The InChIKey is DAWLZBNPYWHVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3S/c1-13-7-6-10-17(3,4)16(13)9-8-14(2)18-11-15(19)12-22(5,20)21/h8-9,14-15,18-19H,6-7,10-12H2,1-5H3.
What are the key properties of 1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol?
1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol has a molecular weight of 329.51 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol is sourced from PubChem (CID 154785740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).