N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide

C22H18ClN3O3S2 — CID 46325634

IUPACN-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cc(C)c2nc(NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C22H18ClN3O3S2/c1-13-11-16(26-31(28,29)19-10-6-9-17(23)14(19)2)12-18-20(13)24-22(30-18)25-21(27)15-7-4-3-5-8-15/h3-12,26H,1-2H3,(H,24,25,27)
InChIKeyFCGNEJMXFHIAAL-UHFFFAOYSA-N
MW471.99 g/mol
LogP5.62
Rot. Bonds5

About N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide

N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide (PubChem CID 46325634) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
PubChem CID46325634
Molecular FormulaC22H18ClN3O3S2
Molecular Weight471.99 g/mol
Exact Mass471.05
IUPAC NameN-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cc(C)c2nc(NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C22H18ClN3O3S2/c1-13-11-16(26-31(28,29)19-10-6-9-17(23)14(19)2)12-18-20(13)24-22(30-18)25-21(27)15-7-4-3-5-8-15/h3-12,26H,1-2H3,(H,24,25,27)
InChIKeyFCGNEJMXFHIAAL-UHFFFAOYSA-N
XLogP5.62
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325528
N-[6-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
CID 46325627
3-(benzenesulfonamido)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 121041666
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291220
N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46379313
N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46291137
N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
CID 46325926
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide
CID 79693774
1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea
CID 46382575
N-[6-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325517
N-[6-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46325719

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide (CID 46325634) is N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1cc(C)c2nc(NC(=O)c3ccccc3)sc2c1.
What is the InChIKey of N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is FCGNEJMXFHIAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c1-13-11-16(26-31(28,29)19-10-6-9-17(23)14(19)2)12-18-20(13)24-22(30-18)25-21(27)15-7-4-3-5-8-15/h3-12,26H,1-2H3,(H,24,25,27).
What are the key properties of N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide?
N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 471.99 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 46325634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).