4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

C24H17N3O5S2 — CID 121043840

IUPAC4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C24H17N3O5S2/c1-2-12-27-19-13-20-21(32-15-31-20)14-22(19)33-24(27)25-23(28)16-8-10-17(11-9-16)26-34(29,30)18-6-4-3-5-7-18/h1,3-11,13-14,26H,12,15H2/b25-24-
InChIKeySHHLNBVOKCRKKH-IZHYLOQSSA-N
MW491.55 g/mol
LogP3.61
Rot. Bonds5

About 4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 121043840) has the molecular formula C24H17N3O5S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

Compound Name4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
PubChem CID121043840
Molecular FormulaC24H17N3O5S2
Molecular Weight491.55 g/mol
Exact Mass491.06
IUPAC Name4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C24H17N3O5S2/c1-2-12-27-19-13-20-21(32-15-31-20)14-22(19)33-24(27)25-23(28)16-8-10-17(11-9-16)26-34(29,30)18-6-4-3-5-7-18/h1,3-11,13-14,26H,12,15H2/b25-24-
InChIKeySHHLNBVOKCRKKH-IZHYLOQSSA-N
XLogP3.61
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonamido)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 121043811
4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043797
4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121044589
3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
CID 41007457
methyl 2-[6-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 121044632
4-[methyl(phenyl)sulfamoyl]-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41006718
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43978669
4-(azepan-1-ylsulfonyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41006561
4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43978690
2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 42523786
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-carboxamide
CID 40508714
methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121044187

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The IUPAC name of 4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 121043840) is 4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.
What is the SMILES notation for 4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The canonical SMILES for 4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The InChIKey is SHHLNBVOKCRKKH-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H17N3O5S2/c1-2-12-27-19-13-20-21(32-15-31-20)14-22(19)33-24(27)25-23(28)16-8-10-17(11-9-16)26-34(29,30)18-6-4-3-5-7-18/h1,3-11,13-14,26H,12,15H2/b25-24-.
What are the key properties of 4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 491.55 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 121043840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).