2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine

C15H21F2NO2S — CID 64645466

IUPAC2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
SMILESCNC1CCC(C)(C)CC1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2NO2S/c1-15(2)7-6-13(18-3)14(9-15)21(19,20)10-4-5-11(16)12(17)8-10/h4-5,8,13-14,18H,6-7,9H2,1-3H3
InChIKeyULNBWHFXVHALTR-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.91
Rot. Bonds3

About 2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine

2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine (PubChem CID 64645466) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
PubChem CID64645466
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
SMILESCNC1CCC(C)(C)CC1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2NO2S/c1-15(2)7-6-13(18-3)14(9-15)21(19,20)10-4-5-11(16)12(17)8-10/h4-5,8,13-14,18H,6-7,9H2,1-3H3
InChIKeyULNBWHFXVHALTR-UHFFFAOYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
CID 64638997
2-(4-methoxyphenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
CID 64644759
2-(2-bromophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
CID 64645249
2-(3,4-difluorophenyl)sulfonyl-N-ethylcyclopentan-1-amine
CID 64644473
2-(4-fluorophenyl)sulfonyl-N-methylcyclohexan-1-amine
CID 64639422
2-(4-chlorophenyl)sulfonyl-N-methylcyclohexan-1-amine
CID 64638589
2-(3,4-difluorophenyl)sulfonylcyclopentan-1-amine
CID 64646463
2-(3-chloro-4-fluorophenyl)sulfonyl-N,4-dimethylcyclohexan-1-amine
CID 64676122
3-(3,4-difluorophenyl)sulfonyl-N-methylcyclohexan-1-amine
CID 64715064
6-(3-chloro-4-fluorophenyl)sulfonyl-N,2,2-trimethylcyclohexan-1-amine
CID 79833106
N-methyl-2-naphthalen-2-ylsulfonylcyclopentan-1-amine
CID 64647317
7-(benzenesulfonyl)-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 62918057

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of 2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine (CID 64645466) is 2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine is CNC1CCC(C)(C)CC1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
The InChIKey is ULNBWHFXVHALTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-15(2)7-6-13(18-3)14(9-15)21(19,20)10-4-5-11(16)12(17)8-10/h4-5,8,13-14,18H,6-7,9H2,1-3H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine has a molecular weight of 317.40 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 64645466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).