2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine

C15H21F2NO2S — CID 64645332

IUPAC2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCCC1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C15H21F2NO2S/c1-2-18-13-6-4-3-5-7-14(13)21(19,20)15-10-11(16)8-9-12(15)17/h8-10,13-14,18H,2-7H2,1H3
InChIKeyBWQCMVMSLNWCNI-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.05
Rot. Bonds4

About 2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine

2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine (PubChem CID 64645332) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine
PubChem CID64645332
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCCC1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C15H21F2NO2S/c1-2-18-13-6-4-3-5-7-14(13)21(19,20)15-10-11(16)8-9-12(15)17/h8-10,13-14,18H,2-7H2,1H3
InChIKeyBWQCMVMSLNWCNI-UHFFFAOYSA-N
XLogP3.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine?
The IUPAC name of 2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine (CID 64645332) is 2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine.
What is the SMILES notation for 2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine?
The canonical SMILES for 2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine is CCNC1CCCCCC1S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine?
The InChIKey is BWQCMVMSLNWCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-2-18-13-6-4-3-5-7-14(13)21(19,20)15-10-11(16)8-9-12(15)17/h8-10,13-14,18H,2-7H2,1H3.
What are the key properties of 2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine?
2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine has a molecular weight of 317.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)sulfonyl-N-ethylcycloheptan-1-amine is sourced from PubChem (CID 64645332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).