N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide

C22H20N2O4S2 — CID 46392597

IUPACN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1OC
InChIInChI=1S/C22H20N2O4S2/c1-14-12-15(22-23-18-6-4-5-7-21(18)29-22)8-10-17(14)24-30(25,26)16-9-11-19(27-2)20(13-16)28-3/h4-13,24H,1-3H3
InChIKeyNTBMSAKDMUJZLA-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.09
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide

N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 46392597) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID46392597
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1OC
InChIInChI=1S/C22H20N2O4S2/c1-14-12-15(22-23-18-6-4-5-7-21(18)29-22)8-10-17(14)24-30(25,26)16-9-11-19(27-2)20(13-16)28-3/h4-13,24H,1-3H3
InChIKeyNTBMSAKDMUJZLA-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-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide
CID 46392586
sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate
CID 23710157
4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide
CID 50835410
3,4-dimethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 2821932
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]-1H-imidazole-5-sulfonamide
CID 46392593
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2,6-dimethoxybenzamide
CID 46502802
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 45267187
3-methoxy-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 121025164
5-bromo-2-methoxy-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 121025140
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 8517003
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide (CID 46392597) is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1OC.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is NTBMSAKDMUJZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-14-12-15(22-23-18-6-4-5-7-21(18)29-22)8-10-17(14)24-30(25,26)16-9-11-19(27-2)20(13-16)28-3/h4-13,24H,1-3H3.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide 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 N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 46392597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).