N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

C18H17Cl2F3N2O3S — CID 164862303

IUPACN-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC[C@]1(c2ccc(Cl)c(Cl)c2)CCNC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17Cl2F3N2O3S/c19-15-6-1-12(9-16(15)20)17(7-8-24-10-17)11-25-29(26,27)14-4-2-13(3-5-14)28-18(21,22)23/h1-6,9,24-25H,7-8,10-11H2/t17-/m0/s1
InChIKeyHWKNCAXEGRTJQE-KRWDZBQOSA-N
MW469.31 g/mol
LogP4.10
Rot. Bonds6

About N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164862303) has the molecular formula C18H17Cl2F3N2O3S and a molecular weight of 469.31 g/mol. Its IUPAC name is N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164862303
Molecular FormulaC18H17Cl2F3N2O3S
Molecular Weight469.31 g/mol
Exact Mass468.03
IUPAC NameN-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC[C@]1(c2ccc(Cl)c(Cl)c2)CCNC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17Cl2F3N2O3S/c19-15-6-1-12(9-16(15)20)17(7-8-24-10-17)11-25-29(26,27)14-4-2-13(3-5-14)28-18(21,22)23/h1-6,9,24-25H,7-8,10-11H2/t17-/m0/s1
InChIKeyHWKNCAXEGRTJQE-KRWDZBQOSA-N
XLogP4.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 68654177
methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 171593332
tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate
CID 170432755
N-(2,4,5-trichlorophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154276
N-[(1R)-2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(3,4-dichlorophenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 172854330
N-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 100721790
N-[1-(3-chlorophenyl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862821
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-piperazin-1-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862553
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119415385
N-[1-(hydroxymethyl)cyclopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 115902946
3,4-dichloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65117612

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164862303) is N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC[C@]1(c2ccc(Cl)c(Cl)c2)CCNC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is HWKNCAXEGRTJQE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17Cl2F3N2O3S/c19-15-6-1-12(9-16(15)20)17(7-8-24-10-17)11-25-29(26,27)14-4-2-13(3-5-14)28-18(21,22)23/h1-6,9,24-25H,7-8,10-11H2/t17-/m0/s1.
What are the key properties of N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 469.31 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164862303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).