cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine

C16H26N2O2S — CID 99858148

IUPACcis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine
SMILESCCS(=O)(=O)c1ccccc1N[C@@H]1CCC[C@H](N(C)C)C1
InChIInChI=1S/C16H26N2O2S/c1-4-21(19,20)16-11-6-5-10-15(16)17-13-8-7-9-14(12-13)18(2)3/h5-6,10-11,13-14,17H,4,7-9,12H2,1-3H3/t13-,14+/m1/s1
InChIKeyBNHHTMDUPOEXFU-KGLIPLIRSA-N
MW310.46 g/mol
LogP2.76
Rot. Bonds5

About cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine

cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine (PubChem CID 99858148) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine
PubChem CID99858148
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Namecis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine
SMILESCCS(=O)(=O)c1ccccc1N[C@@H]1CCC[C@H](N(C)C)C1
InChIInChI=1S/C16H26N2O2S/c1-4-21(19,20)16-11-6-5-10-15(16)17-13-8-7-9-14(12-13)18(2)3/h5-6,10-11,13-14,17H,4,7-9,12H2,1-3H3/t13-,14+/m1/s1
InChIKeyBNHHTMDUPOEXFU-KGLIPLIRSA-N
XLogP2.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine 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

N-(2-ethylsulfonylphenyl)cycloheptanamine
CID 43453589
N-(3-ethylcyclopentyl)-2-ethylsulfonylaniline
CID 64500030
N-(2-ethylsulfonylphenyl)oxan-4-amine
CID 43610395
N'-cyclopropyl-N-(2-ethylsulfonylphenyl)-N'-methylethane-1,2-diamine
CID 55142006
N-(2-ethylsulfonylphenyl)-1-methylpyrrolidin-3-amine
CID 61465017
2-(cyclopentylamino)-N,N-dimethylbenzenesulfonamide
CID 43383449
N-(2-ethylsulfonylphenyl)-1-propan-2-ylpiperidin-4-amine
CID 43738170
2-(cycloheptylamino)-N,N-dimethylbenzenesulfonamide
CID 43454494
N-(4-chlorocyclohexyl)-2-propylsulfonylaniline
CID 65027980
2-[(1S,2R)-2-(2-ethylsulfonylanilino)cyclopentyl]ethanol
CID 100666033
2-[(3-methylcyclohexyl)amino]-N-propylbenzenesulfonamide
CID 43454559
(5R,9R)-N-(2-ethylsulfonylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 125138409

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine (CID 99858148) is cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine is CCS(=O)(=O)c1ccccc1N[C@@H]1CCC[C@H](N(C)C)C1.
What is the InChIKey of cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine?
The InChIKey is BNHHTMDUPOEXFU-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-4-21(19,20)16-11-6-5-10-15(16)17-13-8-7-9-14(12-13)18(2)3/h5-6,10-11,13-14,17H,4,7-9,12H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine?
cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine has a molecular weight of 310.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-N-(2-ethylsulfonylphenyl)-1-N,1-N-dimethylcyclohexane-1,3-diamine is sourced from PubChem (CID 99858148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).