N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide

C22H19ClF3NO4S2 — CID 58950142

IUPACN-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(c2c(F)ccc(F)c2F)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClF3NO4S2/c1-14-2-6-17(7-3-14)33(30,31)27-13-12-20(21-18(24)10-11-19(25)22(21)26)32(28,29)16-8-4-15(23)5-9-16/h2-11,20,27H,12-13H2,1H3
InChIKeyJTGTTWPPNLPMNT-UHFFFAOYSA-N
MW517.98 g/mol
LogP4.95
Rot. Bonds8

About N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide

N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide (PubChem CID 58950142) has the molecular formula C22H19ClF3NO4S2 and a molecular weight of 517.98 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide
PubChem CID58950142
Molecular FormulaC22H19ClF3NO4S2
Molecular Weight517.98 g/mol
Exact Mass517.04
IUPAC NameN-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(c2c(F)ccc(F)c2F)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClF3NO4S2/c1-14-2-6-17(7-3-14)33(30,31)27-13-12-20(21-18(24)10-11-19(25)22(21)26)32(28,29)16-8-4-15(23)5-9-16/h2-11,20,27H,12-13H2,1H3
InChIKeyJTGTTWPPNLPMNT-UHFFFAOYSA-N
XLogP4.95
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.98
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfonyl-N,N-dimethyl-2-(2,3,6-trifluorophenyl)ethanamine
CID 58950225
2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene
CID 58950054
4-chloro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193498
4-methyl-N-[(2,3,4-trifluorophenyl)methyl]benzenesulfonamide
CID 3477132
N-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-4-methylbenzenesulfonamide
CID 16743563
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide
CID 60500507
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 46598912
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide (CID 58950142) is N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(c2c(F)ccc(F)c2F)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide?
The InChIKey is JTGTTWPPNLPMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO4S2/c1-14-2-6-17(7-3-14)33(30,31)27-13-12-20(21-18(24)10-11-19(25)22(21)26)32(28,29)16-8-4-15(23)5-9-16/h2-11,20,27H,12-13H2,1H3.
What are the key properties of N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide?
N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide has a molecular weight of 517.98 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)sulfonyl-3-(2,3,6-trifluorophenyl)propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 58950142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).