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

C21H16ClN3O3S2 — CID 46325528

IUPACN-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C21H16ClN3O3S2/c1-13-16(22)8-5-9-19(13)30(27,28)25-15-10-11-17-18(12-15)29-21(23-17)24-20(26)14-6-3-2-4-7-14/h2-12,25H,1H3,(H,23,24,26)
InChIKeyPYJIQLRLZHMYDK-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.31
Rot. Bonds5

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

N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 46325528) has the molecular formula C21H16ClN3O3S2 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
PubChem CID46325528
Molecular FormulaC21H16ClN3O3S2
Molecular Weight457.96 g/mol
Exact Mass457.03
IUPAC NameN-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C21H16ClN3O3S2/c1-13-16(22)8-5-9-19(13)30(27,28)25-15-10-11-17-18(12-15)29-21(23-17)24-20(26)14-6-3-2-4-7-14/h2-12,25H,1H3,(H,23,24,26)
InChIKeyPYJIQLRLZHMYDK-UHFFFAOYSA-N
XLogP5.31
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
CID 46325634
N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46379313
N-[6-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325517
3-chloro-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 6918870
2-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839912
N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46379293
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
N-[6-[(2-fluorophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
CID 46325627
N-[6-[(3-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46325489
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 7267001
3-chloro-2-methyl-N-quinoxalin-6-ylbenzenesulfonamide
CID 11244517

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide (CID 46325528) is N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1.
What is the InChIKey of N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is PYJIQLRLZHMYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S2/c1-13-16(22)8-5-9-19(13)30(27,28)25-15-10-11-17-18(12-15)29-21(23-17)24-20(26)14-6-3-2-4-7-14/h2-12,25H,1H3,(H,23,24,26).
What are the key properties of N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide?
N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 457.96 g/mol, XLogP of 5.31, 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]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 46325528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).