3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide

C21H19ClF2N2O3S — CID 55987865

IUPAC3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1ccccc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C21H19ClF2N2O3S/c1-15-5-2-3-7-17(15)14-26(13-16-6-4-10-25-12-16)30(27,28)18-8-9-20(19(22)11-18)29-21(23)24/h2-12,21H,13-14H2,1H3
InChIKeyFVTFHYOYYMBDNT-UHFFFAOYSA-N
MW452.91 g/mol
LogP5.04
Rot. Bonds8

About 3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide

3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 55987865) has the molecular formula C21H19ClF2N2O3S and a molecular weight of 452.91 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID55987865
Molecular FormulaC21H19ClF2N2O3S
Molecular Weight452.91 g/mol
Exact Mass452.08
IUPAC Name3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1ccccc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C21H19ClF2N2O3S/c1-15-5-2-3-7-17(15)14-26(13-16-6-4-10-25-12-16)30(27,28)18-8-9-20(19(22)11-18)29-21(23)24/h2-12,21H,13-14H2,1H3
InChIKeyFVTFHYOYYMBDNT-UHFFFAOYSA-N
XLogP5.04
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride
CID 120584247
5-chloro-1,3-dimethyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyrazole-4-sulfonamide
CID 55987992
3-chloro-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1161490
1-acetyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55988635
4-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 19844946
2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
CID 146128171
3-(diethylsulfamoyl)-4-methoxy-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 55983352
1-(2-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 46970356
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 52725239
2-(2-methylphenyl)-N-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]acetamide
CID 113067370
3-chloro-4-(difluoromethoxy)-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 115776409
2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-methylamino]acetic acid
CID 43351470

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 55987865) is 3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is Cc1ccccc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is FVTFHYOYYMBDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O3S/c1-15-5-2-3-7-17(15)14-26(13-16-6-4-10-25-12-16)30(27,28)18-8-9-20(19(22)11-18)29-21(23)24/h2-12,21H,13-14H2,1H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 452.91 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 55987865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).