N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide

C18H23NO2S — CID 135078346

IUPACN-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCN(CC#CC1CC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO2S/c1-15(2)12-14-19(13-4-5-17-8-9-17)22(20,21)18-10-6-16(3)7-11-18/h6-7,10-12,17H,8-9,13-14H2,1-3H3
InChIKeyNCKZAXHQZMVCDQ-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.37
Rot. Bonds5

About N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide

N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide (PubChem CID 135078346) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
PubChem CID135078346
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC NameN-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCN(CC#CC1CC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO2S/c1-15(2)12-14-19(13-4-5-17-8-9-17)22(20,21)18-10-6-16(3)7-11-18/h6-7,10-12,17H,8-9,13-14H2,1-3H3
InChIKeyNCKZAXHQZMVCDQ-UHFFFAOYSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.37
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-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
N-buta-1,2-dienyl-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 135008014
N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide
CID 10980778
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
N-but-2-ynyl-N-(3-cyclohexylideneprop-2-enyl)-4-methylbenzenesulfonamide
CID 134867106
N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 10871520
4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 102243154
4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 42599302
1-(3-cyclopropylprop-2-ynyl)-4-methylbenzene
CID 101159943
4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide
CID 102343046
N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide
CID 24950668

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The IUPAC name of N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide (CID 135078346) is N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide.
What is the SMILES notation for N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The canonical SMILES for N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide is CC(C)=CCN(CC#CC1CC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The InChIKey is NCKZAXHQZMVCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-15(2)12-14-19(13-4-5-17-8-9-17)22(20,21)18-10-6-16(3)7-11-18/h6-7,10-12,17H,8-9,13-14H2,1-3H3.
What are the key properties of N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide has a molecular weight of 317.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide is sourced from PubChem (CID 135078346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).