N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

C20H20ClNO2S — CID 162406563

IUPACN-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(CC#Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20ClNO2S/c1-16(2)15-22(14-4-5-18-8-10-19(21)11-9-18)25(23,24)20-12-6-17(3)7-13-20/h6-13H,1,14-15H2,2-3H3
InChIKeyYJCDGJQYNKAVTC-UHFFFAOYSA-N
MW373.91 g/mol
LogP4.27
Rot. Bonds5

About N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 162406563) has the molecular formula C20H20ClNO2S and a molecular weight of 373.91 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID162406563
Molecular FormulaC20H20ClNO2S
Molecular Weight373.91 g/mol
Exact Mass373.09
IUPAC NameN-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(CC#Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20ClNO2S/c1-16(2)15-22(14-4-5-18-8-10-19(21)11-9-18)25(23,24)20-12-6-17(3)7-13-20/h6-13H,1,14-15H2,2-3H3
InChIKeyYJCDGJQYNKAVTC-UHFFFAOYSA-N
XLogP4.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide
CID 24950668
CID 162416867
CID 162416867
methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate
CID 164677287
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 102175793
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate
CID 56588558
N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 166064515
N-[(E)-but-2-enyl]-N-[4-(4-chlorophenyl)-4-hydroxybut-2-ynyl]-4-methylbenzenesulfonamide
CID 102160955
ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate
CID 23047739

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 162406563) is N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C(C)CN(CC#Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is YJCDGJQYNKAVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2S/c1-16(2)15-22(14-4-5-18-8-10-19(21)11-9-18)25(23,24)20-12-6-17(3)7-13-20/h6-13H,1,14-15H2,2-3H3.
What are the key properties of N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 373.91 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 162406563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).