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

C25H20N2O4S3 — CID 45267187

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)cc1OC
InChIInChI=1S/C25H20N2O4S3/c1-30-21-12-9-17(15-22(21)31-2)16-7-10-18(11-8-16)34(28,29)27-25-19(13-14-32-25)24-26-20-5-3-4-6-23(20)33-24/h3-15,27H,1-2H3
InChIKeyIFOKCLHRMONNAK-UHFFFAOYSA-N
MW508.65 g/mol
LogP6.51
Rot. Bonds7

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

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide (PubChem CID 45267187) has the molecular formula C25H20N2O4S3 and a molecular weight of 508.65 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide
PubChem CID45267187
Molecular FormulaC25H20N2O4S3
Molecular Weight508.65 g/mol
Exact Mass508.06
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)cc1OC
InChIInChI=1S/C25H20N2O4S3/c1-30-21-12-9-17(15-22(21)31-2)16-7-10-18(11-8-16)34(28,29)27-25-19(13-14-32-25)24-26-20-5-3-4-6-23(20)33-24/h3-15,27H,1-2H3
InChIKeyIFOKCLHRMONNAK-UHFFFAOYSA-N
XLogP6.51
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(2-chlorophenoxy)benzenesulfonamide
CID 45271420
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzenesulfonamide
CID 45269690
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 46392597
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 45272245
2-(2-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 45273143
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide
CID 45273119
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
3,4-dimethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 2821932
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide
CID 23613647
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide (CID 45267187) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide is COc1ccc(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)cc1OC.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide?
The InChIKey is IFOKCLHRMONNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S3/c1-30-21-12-9-17(15-22(21)31-2)16-7-10-18(11-8-16)34(28,29)27-25-19(13-14-32-25)24-26-20-5-3-4-6-23(20)33-24/h3-15,27H,1-2H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide has a molecular weight of 508.65 g/mol, XLogP of 6.51, 7 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-(3,4-dimethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 45267187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).