N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide

C22H18N4O2S3 — CID 45269690

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C22H18N4O2S3/c1-14-13-15(2)26(24-14)16-7-9-17(10-8-16)31(27,28)25-22-18(11-12-29-22)21-23-19-5-3-4-6-20(19)30-21/h3-13,25H,1-2H3
InChIKeyKZNAGRFDTKAKQQ-UHFFFAOYSA-N
MW466.61 g/mol
LogP5.63
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide (PubChem CID 45269690) has the molecular formula C22H18N4O2S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide
PubChem CID45269690
Molecular FormulaC22H18N4O2S3
Molecular Weight466.61 g/mol
Exact Mass466.06
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C22H18N4O2S3/c1-14-13-15(2)26(24-14)16-7-9-17(10-8-16)31(27,28)25-22-18(11-12-29-22)21-23-19-5-3-4-6-20(19)30-21/h3-13,25H,1-2H3
InChIKeyKZNAGRFDTKAKQQ-UHFFFAOYSA-N
XLogP5.63
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide (CID 45269690) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide is Cc1cc(C)n(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)n1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide?
The InChIKey is KZNAGRFDTKAKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S3/c1-14-13-15(2)26(24-14)16-7-9-17(10-8-16)31(27,28)25-22-18(11-12-29-22)21-23-19-5-3-4-6-20(19)30-21/h3-13,25H,1-2H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide has a molecular weight of 466.61 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 45269690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).