N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide

C18H18F3NO3S — CID 164861832

IUPACN-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC1CC1[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H18F3NO3S/c1-12-11-16(12)17(13-5-3-2-4-6-13)22-26(23,24)15-9-7-14(8-10-15)25-18(19,20)21/h2-10,12,16-17,22H,11H2,1H3/t12?,16?,17-/m1/s1
InChIKeyPHYSONRXPOYOGN-UAIPMZCESA-N
MW385.41 g/mol
LogP4.26
Rot. Bonds6

About N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164861832) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164861832
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC NameN-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC1CC1[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H18F3NO3S/c1-12-11-16(12)17(13-5-3-2-4-6-13)22-26(23,24)15-9-7-14(8-10-15)25-18(19,20)21/h2-10,12,16-17,22H,11H2,1H3/t12?,16?,17-/m1/s1
InChIKeyPHYSONRXPOYOGN-UAIPMZCESA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide
CID 86959942
N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3869627
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2-methylcyclopropyl)-phenylmethyl]propanamide
CID 86958627
[(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
CID 170430637
[(1R,2R)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
CID 170430758
N-[(4-chlorophenyl)-cyclopentylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862228
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate
CID 164861933
N-[(2-methylcyclopropyl)-phenylmethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 86959959
N-[1-(3-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3341843
N-[(1R)-1-phenyl-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862554
N-[1-(2-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 4828145

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164861832) is N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide is CC1CC1[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is PHYSONRXPOYOGN-UAIPMZCESA-N. The full InChI is InChI=1S/C18H18F3NO3S/c1-12-11-16(12)17(13-5-3-2-4-6-13)22-26(23,24)15-9-7-14(8-10-15)25-18(19,20)21/h2-10,12,16-17,22H,11H2,1H3/t12?,16?,17-/m1/s1.
What are the key properties of N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 385.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164861832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).