4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine

C9H17NO4S2 — CID 163688946

IUPAC4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine
SMILESCS(=O)(=O)CC1=CC(N)CCC1S(C)(=O)=O
InChIInChI=1S/C9H17NO4S2/c1-15(11,12)6-7-5-8(10)3-4-9(7)16(2,13)14/h5,8-9H,3-4,6,10H2,1-2H3
InChIKeyJRHUSUWOWLGWJT-UHFFFAOYSA-N
MW267.37 g/mol
LogP-0.51
Rot. Bonds3

About 4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine

4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine (PubChem CID 163688946) has the molecular formula C9H17NO4S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine.

Molecular Properties

Compound Name4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine
PubChem CID163688946
Molecular FormulaC9H17NO4S2
Molecular Weight267.37 g/mol
Exact Mass267.06
IUPAC Name4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine
SMILESCS(=O)(=O)CC1=CC(N)CCC1S(C)(=O)=O
InChIInChI=1S/C9H17NO4S2/c1-15(11,12)6-7-5-8(10)3-4-9(7)16(2,13)14/h5,8-9H,3-4,6,10H2,1-2H3
InChIKeyJRHUSUWOWLGWJT-UHFFFAOYSA-N
XLogP-0.51
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-butylcyclohex-2-en-1-yl)-2-methylpropane-2-sulfonamide
CID 102388637
7-(Methylsulfonylmethyl)oct-7-en-3-amine
CID 89357472
(17E,20E)-1,1-bis(methylsulfonyl)hexacosa-17,20-dien-9-amine
CID 89620205
[(4S)-4-methylsulfonylcyclohexen-1-yl]methanamine;hydrochloride
CID 146279080
N-chloro-1-(4-methylsulfonylcyclohexen-1-yl)methanamine
CID 146285818
(4-Methylsulfonylcyclohexen-1-yl)methanamine;hydrochloride
CID 153296009
5-(Propan-2-ylsulfonylmethyl)cyclohexa-2,4-dien-1-amine
CID 163949009
4-Amino-3-ethylsulfanylcyclohex-2-ene-1-sulfonic acid
CID 164131866
1,1-Bis(methylsulfonyl)hexacosa-17,20-dien-9-amine
CID 173511631
4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 177317651
1-(Cyclohexen-1-yl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 64019107
1-(Cyclohexen-1-yl)-2-methylsulfonylethanamine
CID 64019108

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine?
The IUPAC name of 4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine (CID 163688946) is 4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine.
What is the SMILES notation for 4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine?
The canonical SMILES for 4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine is CS(=O)(=O)CC1=CC(N)CCC1S(C)(=O)=O.
What is the InChIKey of 4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine?
The InChIKey is JRHUSUWOWLGWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S2/c1-15(11,12)6-7-5-8(10)3-4-9(7)16(2,13)14/h5,8-9H,3-4,6,10H2,1-2H3.
What are the key properties of 4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine?
4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine has a molecular weight of 267.37 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-3-(methylsulfonylmethyl)cyclohex-2-en-1-amine is sourced from PubChem (CID 163688946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).