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

C21H18N2O2S2 — CID 23613647

IUPACN-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1
InChIInChI=1S/C21H18N2O2S2/c1-14-10-12-16(13-11-14)27(24,25)23-18-8-5-6-17(15(18)2)21-22-19-7-3-4-9-20(19)26-21/h3-13,23H,1-2H3
InChIKeyMBAGVJUGIAKZMK-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.38
Rot. Bonds4

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

N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide (PubChem CID 23613647) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide
PubChem CID23613647
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1
InChIInChI=1S/C21H18N2O2S2/c1-14-10-12-16(13-11-14)27(24,25)23-18-8-5-6-17(15(18)2)21-22-19-7-3-4-9-20(19)26-21/h3-13,23H,1-2H3
InChIKeyMBAGVJUGIAKZMK-UHFFFAOYSA-N
XLogP5.38
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 3992916
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 25040510
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 24602664
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 121041109
[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea
CID 28692773
N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide
CID 166593581
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
CID 739215
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide
CID 46392586
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide
CID 1345272
2-(benzenesulfonamido)-N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]benzamide
CID 16874544

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide (CID 23613647) is N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide?
The InChIKey is MBAGVJUGIAKZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-14-10-12-16(13-11-14)27(24,25)23-18-8-5-6-17(15(18)2)21-22-19-7-3-4-9-20(19)26-21/h3-13,23H,1-2H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 394.52 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23613647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).