N-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide

C19H23NO2S — CID 175216631

IUPACN-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide
SMILESC#CCC1(S(=O)(=O)NC(C)(C)C)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H23NO2S/c1-5-13-19(23(21,22)20-18(2,3)4)14-11-17(12-15-19)16-9-7-6-8-10-16/h1,6-12,14,20H,13,15H2,2-4H3
InChIKeyYRJFXHVOHYDHJQ-UHFFFAOYSA-N
MW329.46 g/mol
LogP3.51
Rot. Bonds4

About N-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide

N-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 175216631) has the molecular formula C19H23NO2S and a molecular weight of 329.46 g/mol. Its IUPAC name is N-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID175216631
Molecular FormulaC19H23NO2S
Molecular Weight329.46 g/mol
Exact Mass329.14
IUPAC NameN-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide
SMILESC#CCC1(S(=O)(=O)NC(C)(C)C)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H23NO2S/c1-5-13-19(23(21,22)20-18(2,3)4)14-11-17(12-15-19)16-9-7-6-8-10-16/h1,6-12,14,20H,13,15H2,2-4H3
InChIKeyYRJFXHVOHYDHJQ-UHFFFAOYSA-N
XLogP3.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 53.51
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

1-ethynyl-N-(3-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide
CID 175441698
N,1-dimethyl-4-phenylcyclohexa-2,4-diene-1-sulfonamide
CID 175218489
N-tert-butyl-1-phenylcyclopropane-1-sulfonamide
CID 134204354
5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene
CID 175021722
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
5-bromo-5-tert-butyl-2-phenylcyclohexa-1,3-diene
CID 170991905
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611
tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate
CID 174422621
disodium;4-phenylcyclohexa-2,4-diene-1,1-disulfonate
CID 87814814
1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride
CID 87321478
1-O-tert-butyl 4-O-methyl 4-[(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)sulfonylamino]piperidine-1,4-dicarboxylate
CID 142656827
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of N-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide (CID 175216631) is N-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for N-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for N-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide is C#CCC1(S(=O)(=O)NC(C)(C)C)C=CC(c2ccccc2)=CC1.
What is the InChIKey of N-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is YRJFXHVOHYDHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-5-13-19(23(21,22)20-18(2,3)4)14-11-17(12-15-19)16-9-7-6-8-10-16/h1,6-12,14,20H,13,15H2,2-4H3.
What are the key properties of N-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide?
N-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 329.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-phenyl-1-prop-2-ynylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 175216631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).