N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide

C18H23NO3S — CID 173325340

IUPACN-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1C1(C)C=CC=CC1C=O
InChIInChI=1S/C18H23NO3S/c1-17(2,3)19-23(21,22)16-11-6-5-10-15(16)18(4)12-8-7-9-14(18)13-20/h5-14,19H,1-4H3
InChIKeySNFOJWKRMDWAAE-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.96
Rot. Bonds4

About N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide

N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide (PubChem CID 173325340) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide
PubChem CID173325340
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC NameN-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1C1(C)C=CC=CC1C=O
InChIInChI=1S/C18H23NO3S/c1-17(2,3)19-23(21,22)16-11-6-5-10-15(16)18(4)12-8-7-9-14(18)13-20/h5-14,19H,1-4H3
InChIKeySNFOJWKRMDWAAE-UHFFFAOYSA-N
XLogP2.96
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide (CID 173325340) is N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1C1(C)C=CC=CC1C=O.
What is the InChIKey of N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide?
The InChIKey is SNFOJWKRMDWAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-17(2,3)19-23(21,22)16-11-6-5-10-15(16)18(4)12-8-7-9-14(18)13-20/h5-14,19H,1-4H3.
What are the key properties of N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide?
N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide has a molecular weight of 333.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(6-formyl-1-methylcyclohexa-2,4-dien-1-yl)benzenesulfonamide is sourced from PubChem (CID 173325340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).