N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide

C22H18ClNO3S — CID 166437309

IUPACN-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C(O)C#Cc2ccccc2)cc1
InChIInChI=1S/C22H18ClNO3S/c1-16-7-11-19(12-8-16)28(26,27)24-21-15-18(23)10-13-20(21)22(25)14-9-17-5-3-2-4-6-17/h2-8,10-13,15,22,24-25H,1H3
InChIKeyMIRDLBHHPJHJSE-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.53
Rot. Bonds4

About N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide

N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 166437309) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID166437309
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC NameN-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C(O)C#Cc2ccccc2)cc1
InChIInChI=1S/C22H18ClNO3S/c1-16-7-11-19(12-8-16)28(26,27)24-21-15-18(23)10-13-20(21)22(25)14-9-17-5-3-2-4-6-17/h2-8,10-13,15,22,24-25H,1H3
InChIKeyMIRDLBHHPJHJSE-UHFFFAOYSA-N
XLogP4.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzoyl-5-chlorophenyl)-4-methylbenzenesulfonamide
CID 19133397
N-[2-(3-cyclopropyl-1-hydroxyprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 71501621
4-chloro-2-[(4-methylphenyl)sulfonylamino]benzoyl chloride
CID 12750523
N-[2-[chloro(phenyl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 172728368
N-[2-(4-chlorophenyl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 22202175
4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide
CID 6969563
N-[4-chloro-2-(N-methoxy-C-phenylcarbonimidoyl)phenyl]-4-methylbenzenesulfonamide
CID 72554014
N-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]-4-methylbenzenesulfonamide
CID 2796859
N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide
CID 101486861
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
4-methyl-N-[2-[3-[3-[3-[2-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]phenyl]benzenesulfonamide
CID 11115205
N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide
CID 163288986

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide (CID 166437309) is N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C(O)C#Cc2ccccc2)cc1.
What is the InChIKey of N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is MIRDLBHHPJHJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c1-16-7-11-19(12-8-16)28(26,27)24-21-15-18(23)10-13-20(21)22(25)14-9-17-5-3-2-4-6-17/h2-8,10-13,15,22,24-25H,1H3.
What are the key properties of N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide?
N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 411.91 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 166437309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).