3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide

C22H21ClFNO3S — CID 42842026

IUPAC3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
SMILESCOc1ccc(N(C(C)c2ccccc2F)S(=O)(=O)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C22H21ClFNO3S/c1-15-20(23)8-6-10-22(15)29(26,27)25(17-11-13-18(28-3)14-12-17)16(2)19-7-4-5-9-21(19)24/h4-14,16H,1-3H3
InChIKeyAGTPBDPQOKRAPL-UHFFFAOYSA-N
MW433.93 g/mol
LogP5.75
Rot. Bonds6

About 3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide

3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide (PubChem CID 42842026) has the molecular formula C22H21ClFNO3S and a molecular weight of 433.93 g/mol. Its IUPAC name is 3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
PubChem CID42842026
Molecular FormulaC22H21ClFNO3S
Molecular Weight433.93 g/mol
Exact Mass433.09
IUPAC Name3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
SMILESCOc1ccc(N(C(C)c2ccccc2F)S(=O)(=O)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C22H21ClFNO3S/c1-15-20(23)8-6-10-22(15)29(26,27)25(17-11-13-18(28-3)14-12-17)16(2)19-7-4-5-9-21(19)24/h4-14,16H,1-3H3
InChIKeyAGTPBDPQOKRAPL-UHFFFAOYSA-N
XLogP5.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.93
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(4-fluorophenyl)-N-[1-(2-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 42842020
N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)methanesulfonamide
CID 42841820
4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 42841650
2-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 93207276
N-[1-(2-fluorophenyl)ethyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 67283394
N-(4-fluorophenyl)-N-[1-(2-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 46023211
5-chloro-2-fluoro-N-(4-methoxyphenyl)-N-(1-phenylethyl)benzenesulfonamide
CID 46023144
5-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]-2-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 42842005
4-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide
CID 42842037
2-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-(3-methylphenyl)benzenesulfonamide
CID 93147507
4-chloro-N-(4-fluorophenyl)-N-[(1R)-1-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 93207173
3-chloro-4-fluoro-N-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 93207679

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide (CID 42842026) is 3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide is COc1ccc(N(C(C)c2ccccc2F)S(=O)(=O)c2cccc(Cl)c2C)cc1.
What is the InChIKey of 3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide?
The InChIKey is AGTPBDPQOKRAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO3S/c1-15-20(23)8-6-10-22(15)29(26,27)25(17-11-13-18(28-3)14-12-17)16(2)19-7-4-5-9-21(19)24/h4-14,16H,1-3H3.
What are the key properties of 3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide?
3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide has a molecular weight of 433.93 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2-fluorophenyl)ethyl]-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 42842026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).