2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide

C20H14ClF3N2O3S — CID 30232442

IUPAC2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H14ClF3N2O3S/c21-18-8-7-16(20(22,23)24)10-19(18)30(27,28)26(13-17-2-1-9-29-17)12-15-5-3-14(11-25)4-6-15/h1-10H,12-13H2
InChIKeyKZAQQVQZSPDFSV-UHFFFAOYSA-N
MW454.86 g/mol
LogP5.21
Rot. Bonds6

About 2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 30232442) has the molecular formula C20H14ClF3N2O3S and a molecular weight of 454.86 g/mol. Its IUPAC name is 2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID30232442
Molecular FormulaC20H14ClF3N2O3S
Molecular Weight454.86 g/mol
Exact Mass454.04
IUPAC Name2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H14ClF3N2O3S/c21-18-8-7-16(20(22,23)24)10-19(18)30(27,28)26(13-17-2-1-9-29-17)12-15-5-3-14(11-25)4-6-15/h1-10H,12-13H2
InChIKeyKZAQQVQZSPDFSV-UHFFFAOYSA-N
XLogP5.21
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.86
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide
CID 134045256
2,5-dichloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 30668532
N-benzyl-N-(furan-2-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 167880591
3,4-dichloro-N-(furan-2-ylmethyl)-N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 4792591
4-chloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 30668612
2-chloro-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 25336701
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 29293314
N-[(3-ethynylphenyl)methyl]-2-fluoro-N-(furan-2-ylmethyl)benzenesulfonamide
CID 167942455
1-(4-cyanophenyl)-N-(furan-2-ylmethyl)-N-methylmethanesulfonamide
CID 43397003
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 60594886
[3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196487
[3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196566

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide (CID 30232442) is 2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide is N#Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KZAQQVQZSPDFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O3S/c21-18-8-7-16(20(22,23)24)10-19(18)30(27,28)26(13-17-2-1-9-29-17)12-15-5-3-14(11-25)4-6-15/h1-10H,12-13H2.
What are the key properties of 2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 454.86 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 30232442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).