N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide

C23H17N3O3S2 — CID 34313277

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C23H17N3O3S2/c1-2-14-24-31(28,29)19-12-10-16(11-13-19)22(27)25-18-7-5-6-17(15-18)23-26-20-8-3-4-9-21(20)30-23/h1,3-13,15,24H,14H2,(H,25,27)
InChIKeyVAANALMWHDBYAE-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.13
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 34313277) has the molecular formula C23H17N3O3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID34313277
Molecular FormulaC23H17N3O3S2
Molecular Weight447.54 g/mol
Exact Mass447.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C23H17N3O3S2/c1-2-14-24-31(28,29)19-12-10-16(11-13-19)22(27)25-18-7-5-6-17(15-18)23-26-20-8-3-4-9-21(20)30-23/h1,3-13,15,24H,14H2,(H,25,27)
InChIKeyVAANALMWHDBYAE-UHFFFAOYSA-N
XLogP4.13
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 46527381
N-(1,3-benzothiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 35804492
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 35613501
N-(3-acetylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 34833159
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 41147462
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 7096358
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 43073846
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
CID 1255601
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46521084

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide (CID 34313277) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is VAANALMWHDBYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S2/c1-2-14-24-31(28,29)19-12-10-16(11-13-19)22(27)25-18-7-5-6-17(15-18)23-26-20-8-3-4-9-21(20)30-23/h1,3-13,15,24H,14H2,(H,25,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 447.54 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 34313277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).