N-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

C20H29F3N2O3S — CID 70022827

IUPACN-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(OCCC2CCCN2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H29F3N2O3S/c1-25(29(26,27)19-10-4-15(5-11-19)20(21,22)23)17-6-8-18(9-7-17)28-14-12-16-3-2-13-24-16/h4-5,10-11,16-18,24H,2-3,6-9,12-14H2,1H3
InChIKeyOVBXQHBDMQKABX-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.80
Rot. Bonds7

About N-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

N-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 70022827) has the molecular formula C20H29F3N2O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID70022827
Molecular FormulaC20H29F3N2O3S
Molecular Weight434.52 g/mol
Exact Mass434.19
IUPAC NameN-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(OCCC2CCCN2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H29F3N2O3S/c1-25(29(26,27)19-10-4-15(5-11-19)20(21,22)23)17-6-8-18(9-7-17)28-14-12-16-3-2-13-24-16/h4-5,10-11,16-18,24H,2-3,6-9,12-14H2,1H3
InChIKeyOVBXQHBDMQKABX-UHFFFAOYSA-N
XLogP3.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (CID 70022827) is N-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is CN(C1CCC(OCCC2CCCN2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OVBXQHBDMQKABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O3S/c1-25(29(26,27)19-10-4-15(5-11-19)20(21,22)23)17-6-8-18(9-7-17)28-14-12-16-3-2-13-24-16/h4-5,10-11,16-18,24H,2-3,6-9,12-14H2,1H3.
What are the key properties of N-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 434.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(2-pyrrolidin-2-ylethoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 70022827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).