N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide

C18H18N2O3S2 — CID 146249074

IUPACN-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC3CC(N=C=S)C3)cc2)cc1
InChIInChI=1S/C18H18N2O3S2/c1-23-17-6-2-13(3-7-17)14-4-8-18(9-5-14)25(21,22)20-16-10-15(11-16)19-12-24/h2-9,15-16,20H,10-11H2,1H3
InChIKeyCTZQIFICCBAYOY-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.27
Rot. Bonds6

About N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide

N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 146249074) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide
PubChem CID146249074
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC NameN-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC3CC(N=C=S)C3)cc2)cc1
InChIInChI=1S/C18H18N2O3S2/c1-23-17-6-2-13(3-7-17)14-4-8-18(9-5-14)25(21,22)20-16-10-15(11-16)19-12-24/h2-9,15-16,20H,10-11H2,1H3
InChIKeyCTZQIFICCBAYOY-UHFFFAOYSA-N
XLogP3.27
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide (CID 146249074) is N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(-c2ccc(S(=O)(=O)NC3CC(N=C=S)C3)cc2)cc1.
What is the InChIKey of N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is CTZQIFICCBAYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-23-17-6-2-13(3-7-17)14-4-8-18(9-5-14)25(21,22)20-16-10-15(11-16)19-12-24/h2-9,15-16,20H,10-11H2,1H3.
What are the key properties of N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide?
N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 374.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isothiocyanatocyclobutyl)-4-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 146249074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).