4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide

C22H20N2O4S2 — CID 50835410

IUPAC4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(OC)cc4s3)cc2C)cc1
InChIInChI=1S/C22H20N2O4S2/c1-14-12-15(22-23-20-11-7-17(28-3)13-21(20)29-22)4-10-19(14)24-30(25,26)18-8-5-16(27-2)6-9-18/h4-13,24H,1-3H3
InChIKeyBGHCYNNROQDRBV-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.09
Rot. Bonds6

About 4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide

4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide (PubChem CID 50835410) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide
PubChem CID50835410
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Name4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(OC)cc4s3)cc2C)cc1
InChIInChI=1S/C22H20N2O4S2/c1-14-12-15(22-23-20-11-7-17(28-3)13-21(20)29-22)4-10-19(14)24-30(25,26)18-8-5-16(27-2)6-9-18/h4-13,24H,1-3H3
InChIKeyBGHCYNNROQDRBV-UHFFFAOYSA-N
XLogP5.09
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide
CID 50835515
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 46392597
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide
CID 46392586
3-methoxy-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 121025164
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 46392639
2-fluoro-4-methoxy-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 40998555
sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate
CID 23710157
N-(4-chloro-2-methylphenyl)-4-methoxybenzenesulfonamide
CID 4995778
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
4-methoxy-N-(5-methoxy-2-methylphenyl)benzenesulfonamide
CID 4564561
6-methoxy-2-(3-methylphenyl)-1,3-benzothiazole
CID 25232186
2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 46392689

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide (CID 50835410) is 4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(OC)cc4s3)cc2C)cc1.
What is the InChIKey of 4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide?
The InChIKey is BGHCYNNROQDRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-14-12-15(22-23-20-11-7-17(28-3)13-21(20)29-22)4-10-19(14)24-30(25,26)18-8-5-16(27-2)6-9-18/h4-13,24H,1-3H3.
What are the key properties of 4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide?
4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide has a molecular weight of 440.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide is sourced from PubChem (CID 50835410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).