N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide

C21H16ClN3O3S2 — CID 46379313

IUPACN-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3cc(NS(=O)(=O)c4ccccc4Cl)ccc3s2)cc1
InChIInChI=1S/C21H16ClN3O3S2/c1-13-6-8-14(9-7-13)20(26)24-21-23-17-12-15(10-11-18(17)29-21)25-30(27,28)19-5-3-2-4-16(19)22/h2-12,25H,1H3,(H,23,24,26)
InChIKeySVARPEJTIRWWCD-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.31
Rot. Bonds5

About N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide

N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide (PubChem CID 46379313) has the molecular formula C21H16ClN3O3S2 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
PubChem CID46379313
Molecular FormulaC21H16ClN3O3S2
Molecular Weight457.96 g/mol
Exact Mass457.03
IUPAC NameN-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3cc(NS(=O)(=O)c4ccccc4Cl)ccc3s2)cc1
InChIInChI=1S/C21H16ClN3O3S2/c1-13-6-8-14(9-7-13)20(26)24-21-23-17-12-15(10-11-18(17)29-21)25-30(27,28)19-5-3-2-4-16(19)22/h2-12,25H,1H3,(H,23,24,26)
InChIKeySVARPEJTIRWWCD-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-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46379293
N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325528
4-methyl-N-[5-[[4-(propanoylamino)phenyl]sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46379311
2-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-5-yl]benzamide
CID 46328829
N-[5-(butanoylamino)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46328837
N-[6-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
CID 46325634
N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]acetamide
CID 20971886
N-[6-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325517
4-methyl-N-[5-(pentanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46328836
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
3-chloro-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 6918870
N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 20971965

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide (CID 46379313) is N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc3cc(NS(=O)(=O)c4ccccc4Cl)ccc3s2)cc1.
What is the InChIKey of N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide?
The InChIKey is SVARPEJTIRWWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S2/c1-13-6-8-14(9-7-13)20(26)24-21-23-17-12-15(10-11-18(17)29-21)25-30(27,28)19-5-3-2-4-16(19)22/h2-12,25H,1H3,(H,23,24,26).
What are the key properties of N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide?
N-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide 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-[5-[(2-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 46379313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).