N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

C20H22ClF3N2O3S — CID 71184318

IUPACN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESNCC1(c2cccc(Cl)c2)CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H22ClF3N2O3S/c21-15-3-1-2-14(12-15)19(13-25)10-8-16(9-11-19)26-30(27,28)18-6-4-17(5-7-18)29-20(22,23)24/h1-7,12,16,26H,8-11,13,25H2
InChIKeyIZRNTIGCZMKXPU-UHFFFAOYSA-N
MW462.92 g/mol
LogP4.36
Rot. Bonds6

About N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71184318) has the molecular formula C20H22ClF3N2O3S and a molecular weight of 462.92 g/mol. Its IUPAC name is N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID71184318
Molecular FormulaC20H22ClF3N2O3S
Molecular Weight462.92 g/mol
Exact Mass462.10
IUPAC NameN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESNCC1(c2cccc(Cl)c2)CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H22ClF3N2O3S/c21-15-3-1-2-14(12-15)19(13-25)10-8-16(9-11-19)26-30(27,28)18-6-4-17(5-7-18)29-20(22,23)24/h1-7,12,16,26H,8-11,13,25H2
InChIKeyIZRNTIGCZMKXPU-UHFFFAOYSA-N
XLogP4.36
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 71184318) is N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is NCC1(c2cccc(Cl)c2)CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is IZRNTIGCZMKXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O3S/c21-15-3-1-2-14(12-15)19(13-25)10-8-16(9-11-19)26-30(27,28)18-6-4-17(5-7-18)29-20(22,23)24/h1-7,12,16,26H,8-11,13,25H2.
What are the key properties of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 462.92 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71184318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).