N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide

C17H15N3O3S2 — CID 100723396

IUPACN-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(CC#N)cc3)ccc21
InChIInChI=1S/C17H15N3O3S2/c1-2-20-15-8-7-14(11-16(15)24-17(20)21)25(22,23)19-13-5-3-12(4-6-13)9-10-18/h3-8,11,19H,2,9H2,1H3
InChIKeyANXIIVJNHBBBRP-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.95
Rot. Bonds5

About N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide

N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100723396) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100723396
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC NameN-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(CC#N)cc3)ccc21
InChIInChI=1S/C17H15N3O3S2/c1-2-20-15-8-7-14(11-16(15)24-17(20)21)25(22,23)19-13-5-3-12(4-6-13)9-10-18/h3-8,11,19H,2,9H2,1H3
InChIKeyANXIIVJNHBBBRP-UHFFFAOYSA-N
XLogP2.95
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
CID 100500053
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
N-(3-chlorophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100722674
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 15990432
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide
CID 100540988
N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718974
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736426
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide
CID 100540910
3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726721
3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100727583

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100723396) is N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide is CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(CC#N)cc3)ccc21.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is ANXIIVJNHBBBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-2-20-15-8-7-14(11-16(15)24-17(20)21)25(22,23)19-13-5-3-12(4-6-13)9-10-18/h3-8,11,19H,2,9H2,1H3.
What are the key properties of N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 373.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100723396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).