1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide

C19H23NO2S — CID 175441698

IUPAC1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide
SMILESC#CC1(S(=O)(=O)NCCC(C)C)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H23NO2S/c1-4-19(23(21,22)20-15-12-16(2)3)13-10-18(11-14-19)17-8-6-5-7-9-17/h1,5-11,13,16,20H,12,14-15H2,2-3H3
InChIKeyLJGQDACPSWFQPW-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.37
Rot. Bonds6

About 1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide

1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 175441698) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID175441698
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide
SMILESC#CC1(S(=O)(=O)NCCC(C)C)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H23NO2S/c1-4-19(23(21,22)20-15-12-16(2)3)13-10-18(11-14-19)17-8-6-5-7-9-17/h1,5-11,13,16,20H,12,14-15H2,2-3H3
InChIKeyLJGQDACPSWFQPW-UHFFFAOYSA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.37
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-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide
CID 175216631
N,1-dimethyl-4-phenylcyclohexa-2,4-diene-1-sulfonamide
CID 175218489
disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate
CID 87814814
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
3-methyl-2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid
CID 174438854
1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride
CID 87321478
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
1-methyl-N-(3-methylphenyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide
CID 175124759
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611
4-[1-(3,4-dicarboxyphenyl)sulfonyl-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylphthalic acid
CID 88525884
phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 175244002
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide (CID 175441698) is 1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide is C#CC1(S(=O)(=O)NCCC(C)C)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is LJGQDACPSWFQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-4-19(23(21,22)20-15-12-16(2)3)13-10-18(11-14-19)17-8-6-5-7-9-17/h1,5-11,13,16,20H,12,14-15H2,2-3H3.
What are the key properties of 1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide?
1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 329.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 175441698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).