N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide

C16H21F3N2O4S — CID 59231180

IUPACN-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCC(CNc2cc(F)c3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-2-26(22,23)21-11-5-3-10(4-6-11)9-20-12-7-13(17)15-14(8-12)24-16(18,19)25-15/h7-8,10-11,20-21H,2-6,9H2,1H3
InChIKeyPLTIXWBPVYWFHD-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.06
Rot. Bonds6

About N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide

N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide (PubChem CID 59231180) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide
PubChem CID59231180
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC NameN-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCC(CNc2cc(F)c3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-2-26(22,23)21-11-5-3-10(4-6-11)9-20-12-7-13(17)15-14(8-12)24-16(18,19)25-15/h7-8,10-11,20-21H,2-6,9H2,1H3
InChIKeyPLTIXWBPVYWFHD-UHFFFAOYSA-N
XLogP3.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

CID 60162753
CID 60162753
CID 653587
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CID 29467271
CID 29467271
CID 43105752
CID 43105752
CID 1251008
CID 1251008
CID 2224719
CID 2224719
CID 6493550
CID 6493550
CID 16049505
CID 16049505
CID 29048307
CID 29048307
CID 57681582
CID 57681582
CID 59230048
CID 59230048
CID 59230454
CID 59230454

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide?
The IUPAC name of N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide (CID 59231180) is N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide?
The canonical SMILES for N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide is CCS(=O)(=O)NC1CCC(CNc2cc(F)c3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide?
The InChIKey is PLTIXWBPVYWFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-2-26(22,23)21-11-5-3-10(4-6-11)9-20-12-7-13(17)15-14(8-12)24-16(18,19)25-15/h7-8,10-11,20-21H,2-6,9H2,1H3.
What are the key properties of N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide?
N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide has a molecular weight of 394.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2,2,7-trifluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexyl]ethanesulfonamide is sourced from PubChem (CID 59231180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).