N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide

C23H18ClF2NO2S — CID 101486861

IUPACN-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccc(Cl)cc2)C(F)(F)C#Cc2ccccc2)cc1
InChIInChI=1S/C23H18ClF2NO2S/c1-17-7-13-21(14-8-17)30(28,29)27-22(19-9-11-20(24)12-10-19)23(25,26)16-15-18-5-3-2-4-6-18/h2-14,22,27H,1H3
InChIKeyPSBNPDPZOSWHKK-UHFFFAOYSA-N
MW445.92 g/mol
LogP5.36
Rot. Bonds5

About N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide

N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide (PubChem CID 101486861) has the molecular formula C23H18ClF2NO2S and a molecular weight of 445.92 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide
PubChem CID101486861
Molecular FormulaC23H18ClF2NO2S
Molecular Weight445.92 g/mol
Exact Mass445.07
IUPAC NameN-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccc(Cl)cc2)C(F)(F)C#Cc2ccccc2)cc1
InChIInChI=1S/C23H18ClF2NO2S/c1-17-7-13-21(14-8-17)30(28,29)27-22(19-9-11-20(24)12-10-19)23(25,26)16-15-18-5-3-2-4-6-18/h2-14,22,27H,1H3
InChIKeyPSBNPDPZOSWHKK-UHFFFAOYSA-N
XLogP5.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.92
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide
CID 23649829
N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide
CID 141489784
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
N-[1-(4-chlorophenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102575603
N-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-4-methylbenzenesulfonamide
CID 16743563
N-[1-(4-chlorophenyl)ethyl]-4-phenylbenzenesulfonamide
CID 3814235
N-[(S)-(4-chlorophenyl)-(3,4-difluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 134952581
S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate
CID 16731789
N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide
CID 11382505
N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 166437309
N-[(S)-bis(4-chlorophenyl)phosphinothioyl-phenylmethyl]-4-methylbenzenesulfonamide
CID 102310004
N-[(4-chlorophenyl)-(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 122208016

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide (CID 101486861) is N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(c2ccc(Cl)cc2)C(F)(F)C#Cc2ccccc2)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is PSBNPDPZOSWHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2NO2S/c1-17-7-13-21(14-8-17)30(28,29)27-22(19-9-11-20(24)12-10-19)23(25,26)16-15-18-5-3-2-4-6-18/h2-14,22,27H,1H3.
What are the key properties of N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide?
N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 445.92 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101486861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).