N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide

C20H20ClF3N2O3S — CID 3270457

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCC1CCCN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1
InChIInChI=1S/C20H20ClF3N2O3S/c1-13-4-3-9-26(12-13)19(27)14-5-2-6-16(10-14)30(28,29)25-18-11-15(20(22,23)24)7-8-17(18)21/h2,5-8,10-11,13,25H,3-4,9,12H2,1H3
InChIKeyOYIAIUUTCSUIIZ-UHFFFAOYSA-N
MW460.91 g/mol
LogP5.03
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide (PubChem CID 3270457) has the molecular formula C20H20ClF3N2O3S and a molecular weight of 460.91 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
PubChem CID3270457
Molecular FormulaC20H20ClF3N2O3S
Molecular Weight460.91 g/mol
Exact Mass460.08
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCC1CCCN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1
InChIInChI=1S/C20H20ClF3N2O3S/c1-13-4-3-9-26(12-13)19(27)14-5-2-6-16(10-14)30(28,29)25-18-11-15(20(22,23)24)7-8-17(18)21/h2,5-8,10-11,13,25H,3-4,9,12H2,1H3
InChIKeyOYIAIUUTCSUIIZ-UHFFFAOYSA-N
XLogP5.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.91
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Abt-639
CID 46851313
N-(4-methylphenyl)-3-(piperidin-1-ylcarbonyl)benzenesulfonamide
CID 2361079
4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 2485627
4-[(3-Chlorophenyl)sulfamoyl]-~{n}-(Phenylmethyl)-~{n}-Propyl-Benzamide
CID 126970809
3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-fluorophenyl)benzamide
CID 2704881
N-(3-chlorophenyl)-4-methyl-3-(1-piperidinylsulfonyl)benzamide
CID 1216383
4-chloro-N-[2-(1-cyclohexen-1-yl)ethyl]-3-{[(3-methylphenyl)amino]sulfonyl}benzamide
CID 1249608
2-chloro-5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 1253962
4-chloro-N-[2-(1-cyclohexen-1-yl)ethyl]-3-{[(2-methylphenyl)amino]sulfonyl}benzamide
CID 1263381
2-chloro-N-(3-methylphenyl)-5-(1-pyrrolidinylcarbonyl)benzenesulfonamide
CID 1265015
N-[(3-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 2110703
2-chloro-5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide
CID 2238561

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide (CID 3270457) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide is CC1CCCN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide?
The InChIKey is OYIAIUUTCSUIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O3S/c1-13-4-3-9-26(12-13)19(27)14-5-2-6-16(10-14)30(28,29)25-18-11-15(20(22,23)24)7-8-17(18)21/h2,5-8,10-11,13,25H,3-4,9,12H2,1H3.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide has a molecular weight of 460.91 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 3270457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).