3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide

C20H12Cl3N3O3S2 — CID 121042912

IUPAC3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H12Cl3N3O3S2/c21-12-4-6-14(7-5-12)31(28,29)26-13-3-1-2-11(10-13)19(27)25-20-24-17-15(22)8-9-16(23)18(17)30-20/h1-10,26H,(H,24,25,27)
InChIKeyOKOMQHNIAPKSPF-UHFFFAOYSA-N
MW512.83 g/mol
LogP6.31
Rot. Bonds5

About 3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide

3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 121042912) has the molecular formula C20H12Cl3N3O3S2 and a molecular weight of 512.83 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide
PubChem CID121042912
Molecular FormulaC20H12Cl3N3O3S2
Molecular Weight512.83 g/mol
Exact Mass510.94
IUPAC Name3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H12Cl3N3O3S2/c21-12-4-6-14(7-5-12)31(28,29)26-13-3-1-2-11(10-13)19(27)25-20-24-17-15(22)8-9-16(23)18(17)30-20/h1-10,26H,(H,24,25,27)
InChIKeyOKOMQHNIAPKSPF-UHFFFAOYSA-N
XLogP6.31
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.83
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]benzamide
CID 41018254
3-(benzenesulfonamido)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41018251
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-[(4-chlorophenyl)sulfonylamino]benzamide
CID 121042716
3-(benzenesulfonamido)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 121041666
3-[(3,4-dichlorophenyl)sulfonylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 29410650
N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]benzamide
CID 1216913
3-[(4-chlorophenyl)sulfonylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 7542035
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042373
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 16822993
4-(benzenesulfonamido)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41018256
3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 121042350

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide (CID 121042912) is 3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is OKOMQHNIAPKSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3N3O3S2/c21-12-4-6-14(7-5-12)31(28,29)26-13-3-1-2-11(10-13)19(27)25-20-24-17-15(22)8-9-16(23)18(17)30-20/h1-10,26H,(H,24,25,27).
What are the key properties of 3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide?
3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 512.83 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 121042912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).