cis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine

C16H26N2O2S — CID 70810901

IUPACcis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine
SMILESCS(=O)(=O)N1CCC(CN[C@H]2C[C@@H]2C2C=CC=CC2)CC1
InChIInChI=1S/C16H26N2O2S/c1-21(19,20)18-9-7-13(8-10-18)12-17-16-11-15(16)14-5-3-2-4-6-14/h2-5,13-17H,6-12H2,1H3/t14?,15-,16+/m1/s1
InChIKeyMQHSVENCMRWUNL-JAIYHHTPSA-N
MW310.46 g/mol
LogP1.77
Rot. Bonds5

About cis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine

cis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine (PubChem CID 70810901) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is cis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Namecis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine
PubChem CID70810901
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Namecis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine
SMILESCS(=O)(=O)N1CCC(CN[C@H]2C[C@@H]2C2C=CC=CC2)CC1
InChIInChI=1S/C16H26N2O2S/c1-21(19,20)18-9-7-13(8-10-18)12-17-16-11-15(16)14-5-3-2-4-6-14/h2-5,13-17H,6-12H2,1H3/t14?,15-,16+/m1/s1
InChIKeyMQHSVENCMRWUNL-JAIYHHTPSA-N
XLogP1.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine?
The IUPAC name of cis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine (CID 70810901) is cis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for cis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for cis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine is CS(=O)(=O)N1CCC(CN[C@H]2C[C@@H]2C2C=CC=CC2)CC1.
What is the InChIKey of cis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine?
The InChIKey is MQHSVENCMRWUNL-JAIYHHTPSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-21(19,20)18-9-7-13(8-10-18)12-17-16-11-15(16)14-5-3-2-4-6-14/h2-5,13-17H,6-12H2,1H3/t14?,15-,16+/m1/s1.
What are the key properties of cis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine?
cis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine has a molecular weight of 310.46 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-cyclohexa-2,4-dien-1-yl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 70810901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).