3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide

C22H21ClFNO2S — CID 93207668

IUPAC3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(N([C@H](C)c2ccccc2F)S(=O)(=O)c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C22H21ClFNO2S/c1-15-7-6-8-18(13-15)25(17(3)20-9-4-5-10-22(20)24)28(26,27)19-12-11-16(2)21(23)14-19/h4-14,17H,1-3H3/t17-/m1/s1
InChIKeySDALWQAQGMUVNW-QGZVFWFLSA-N
MW417.93 g/mol
LogP6.05
Rot. Bonds5

About 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide

3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide (PubChem CID 93207668) has the molecular formula C22H21ClFNO2S and a molecular weight of 417.93 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide
PubChem CID93207668
Molecular FormulaC22H21ClFNO2S
Molecular Weight417.93 g/mol
Exact Mass417.10
IUPAC Name3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(N([C@H](C)c2ccccc2F)S(=O)(=O)c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C22H21ClFNO2S/c1-15-7-6-8-18(13-15)25(17(3)20-9-4-5-10-22(20)24)28(26,27)19-12-11-16(2)21(23)14-19/h4-14,17H,1-3H3/t17-/m1/s1
InChIKeySDALWQAQGMUVNW-QGZVFWFLSA-N
XLogP6.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 93207182
N-[1-(2-fluorophenyl)ethyl]-N-(3-methylphenyl)benzenesulfonamide
CID 42841653
2-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-N-(3-methylphenyl)benzenesulfonamide
CID 93147507
3-fluoro-4-methyl-N-(3-methylphenyl)-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 46023173
4-chloro-N-(4-fluorophenyl)-N-[(1R)-1-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 93207173
3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]benzenesulfonamide
CID 93207592
N-[(1R)-1-(4-chlorophenyl)ethyl]-3-fluoro-4-methyl-N-phenylbenzenesulfonamide
CID 93147758
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-(3-methylphenyl)-4-nitrobenzenesulfonamide
CID 93207489
3-chloro-4-fluoro-N-(4-methylphenyl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 93207529
3-chloro-4-fluoro-N-(4-methylphenyl)-N-(1-phenylethyl)benzenesulfonamide
CID 46023151
3-chloro-N-(4-fluorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 93207690
3-chloro-N-(4-fluorophenyl)-N-[1-(2-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 42842020

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide (CID 93207668) is 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide is Cc1cccc(N([C@H](C)c2ccccc2F)S(=O)(=O)c2ccc(C)c(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide?
The InChIKey is SDALWQAQGMUVNW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21ClFNO2S/c1-15-7-6-8-18(13-15)25(17(3)20-9-4-5-10-22(20)24)28(26,27)19-12-11-16(2)21(23)14-19/h4-14,17H,1-3H3/t17-/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide?
3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide has a molecular weight of 417.93 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 93207668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).