N-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine

C16H25NO3S — CID 64644761

IUPACN-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine
SMILESCCNC1CCCCCC1S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C16H25NO3S/c1-3-17-15-10-5-4-6-11-16(15)21(18,19)14-9-7-8-13(12-14)20-2/h7-9,12,15-17H,3-6,10-11H2,1-2H3
InChIKeyXJETYAWCFYRTEG-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.78
Rot. Bonds5

About N-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine

N-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine (PubChem CID 64644761) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine
PubChem CID64644761
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine
SMILESCCNC1CCCCCC1S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C16H25NO3S/c1-3-17-15-10-5-4-6-11-16(15)21(18,19)14-9-7-8-13(12-14)20-2/h7-9,12,15-17H,3-6,10-11H2,1-2H3
InChIKeyXJETYAWCFYRTEG-UHFFFAOYSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-(3-methylphenyl)sulfonylcyclohexan-1-amine
CID 64675273
N-ethyl-3-(3-methoxyphenyl)sulfonylcyclohexan-1-amine
CID 64716512
2-(4-bromophenyl)sulfonyl-N-ethylcycloheptan-1-amine
CID 64645455
2-(3,4-difluorophenyl)sulfonyl-N-ethylcyclopentan-1-amine
CID 64644473
6-(3-methoxyphenyl)sulfonyl-2,2-dimethylcyclohexan-1-amine
CID 79848176
N-(2-aminocycloheptyl)-3-methoxybenzenesulfonamide
CID 81259849
N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine
CID 64645323
2-(3-chlorophenyl)sulfonyl-N-propylcyclopentan-1-amine
CID 64673642
N-ethyl-2-(3-methoxyphenyl)cyclopentan-1-amine
CID 62604232
2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine
CID 64645332
2-(benzenesulfonyl)-N-methylcyclooctan-1-amine
CID 62917384
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-3-methoxybenzenesulfonamide
CID 95367533

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine?
The IUPAC name of N-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine (CID 64644761) is N-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine.
What is the SMILES notation for N-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine?
The canonical SMILES for N-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine is CCNC1CCCCCC1S(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of N-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine?
The InChIKey is XJETYAWCFYRTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-17-15-10-5-4-6-11-16(15)21(18,19)14-9-7-8-13(12-14)20-2/h7-9,12,15-17H,3-6,10-11H2,1-2H3.
What are the key properties of N-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine?
N-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine has a molecular weight of 311.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-methoxyphenyl)sulfonylcycloheptan-1-amine is sourced from PubChem (CID 64644761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).