2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide

C20H25F3N2O2S — CID 59230720

IUPAC2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide
SMILESCc1cc(C(F)(F)F)ccc1CNCc1ccc(NS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H25F3N2O2S/c1-14-11-17(20(21,22)23)8-7-16(14)13-24-12-15-5-9-18(10-6-15)25-28(26,27)19(2,3)4/h5-11,24-25H,12-13H2,1-4H3
InChIKeyRKNJKSCTCVEIGP-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.84
Rot. Bonds6

About 2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide

2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide (PubChem CID 59230720) has the molecular formula C20H25F3N2O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide
PubChem CID59230720
Molecular FormulaC20H25F3N2O2S
Molecular Weight414.49 g/mol
Exact Mass414.16
IUPAC Name2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide
SMILESCc1cc(C(F)(F)F)ccc1CNCc1ccc(NS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H25F3N2O2S/c1-14-11-17(20(21,22)23)8-7-16(14)13-24-12-15-5-9-18(10-6-15)25-28(26,27)19(2,3)4/h5-11,24-25H,12-13H2,1-4H3
InChIKeyRKNJKSCTCVEIGP-UHFFFAOYSA-N
XLogP4.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(ethylaminomethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 106911292
N-[4-[(4-ethylanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70938934
N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939384
2-methyl-N-[5-[[4-(trifluoromethyl)phenyl]methylamino]pentyl]propane-2-sulfonamide
CID 70939243
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939425
N-[4-[[4-(trifluoromethyl)anilino]methyl]phenyl]propane-2-sulfonamide
CID 70939828
N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 114296474
N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 102754125
N-[(3-chloro-4-methylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 106816801
N-[4-[(2,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939392
(2R)-2-methylsulfonyl-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 99829225

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide (CID 59230720) is 2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide is Cc1cc(C(F)(F)F)ccc1CNCc1ccc(NS(=O)(=O)C(C)(C)C)cc1.
What is the InChIKey of 2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide?
The InChIKey is RKNJKSCTCVEIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2S/c1-14-11-17(20(21,22)23)8-7-16(14)13-24-12-15-5-9-18(10-6-15)25-28(26,27)19(2,3)4/h5-11,24-25H,12-13H2,1-4H3.
What are the key properties of 2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide?
2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide has a molecular weight of 414.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 59230720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).