2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine

C14H21NO4S2 — CID 64675513

IUPAC2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)C2CCCCCC2N)cc1
InChIInChI=1S/C14H21NO4S2/c1-20(16,17)11-7-9-12(10-8-11)21(18,19)14-6-4-2-3-5-13(14)15/h7-10,13-14H,2-6,15H2,1H3
InChIKeyUKYITHJZUSJNQZ-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.52
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine

2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine (PubChem CID 64675513) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine
PubChem CID64675513
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)C2CCCCCC2N)cc1
InChIInChI=1S/C14H21NO4S2/c1-20(16,17)11-7-9-12(10-8-11)21(18,19)14-6-4-2-3-5-13(14)15/h7-10,13-14H,2-6,15H2,1H3
InChIKeyUKYITHJZUSJNQZ-UHFFFAOYSA-N
XLogP1.52
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine
CID 64675519
2-(4-bromophenyl)sulfonylcycloheptan-1-amine
CID 64646056
2-(benzenesulfonyl)cycloheptan-1-amine
CID 62916688
2-(benzenesulfonyl)cyclohexan-1-amine
CID 62918222
2-(4-nitrophenyl)sulfonylcycloheptan-1-amine
CID 64644932
2-(4-tert-butylphenyl)sulfonylcyclopentan-1-amine
CID 64646828
2-(3,4-difluorophenyl)sulfonylcyclopentan-1-amine
CID 64646463
2-(4-fluorophenyl)sulfonylcyclobutan-1-amine
CID 134203404
N-(2-aminocycloheptyl)-4-methylsulfonylbenzamide
CID 63258076
2-(2,4-dimethylphenyl)sulfonylcyclohexan-1-amine
CID 64639437
2-methylsulfonylcyclohexan-1-amine;hydrochloride
CID 122199419
2-(2,5-dichlorophenyl)sulfonylcyclooctan-1-amine
CID 64638826

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine?
The IUPAC name of 2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine (CID 64675513) is 2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine?
The canonical SMILES for 2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine is CS(=O)(=O)c1ccc(S(=O)(=O)C2CCCCCC2N)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine?
The InChIKey is UKYITHJZUSJNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-20(16,17)11-7-9-12(10-8-11)21(18,19)14-6-4-2-3-5-13(14)15/h7-10,13-14H,2-6,15H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine?
2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine has a molecular weight of 331.46 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine is sourced from PubChem (CID 64675513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).