2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

C20H21ClN4O4S2 — CID 100533914

IUPAC2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)sc(=O)n4C)c2)CC1
InChIInChI=1S/C20H21ClN4O4S2/c1-23-7-9-25(10-8-23)31(28,29)14-4-5-16(21)15(12-14)19(26)22-13-3-6-17-18(11-13)30-20(27)24(17)2/h3-6,11-12H,7-10H2,1-2H3,(H,22,26)
InChIKeyHDEQWPYALKOOPJ-UHFFFAOYSA-N
MW481.00 g/mol
LogP2.44
Rot. Bonds4

About 2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 100533914) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID100533914
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC Name2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)sc(=O)n4C)c2)CC1
InChIInChI=1S/C20H21ClN4O4S2/c1-23-7-9-25(10-8-23)31(28,29)14-4-5-16(21)15(12-14)19(26)22-13-3-6-17-18(11-13)30-20(27)24(17)2/h3-6,11-12H,7-10H2,1-2H3,(H,22,26)
InChIKeyHDEQWPYALKOOPJ-UHFFFAOYSA-N
XLogP2.44
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 100530060
2-methyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 100530071
2-methoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 100530155
2-chloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(4-propan-2-ylphenyl)benzamide
CID 99969341
4-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 100529582
N-(3-chloro-4-methylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968879
2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969383
4-(benzenesulfonamido)-2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100532371
2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 34071219
N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106163
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
N-(3-chloro-4-methoxyphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968886

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 100533914) is 2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)sc(=O)n4C)c2)CC1.
What is the InChIKey of 2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is HDEQWPYALKOOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-23-7-9-25(10-8-23)31(28,29)14-4-5-16(21)15(12-14)19(26)22-13-3-6-17-18(11-13)30-20(27)24(17)2/h3-6,11-12H,7-10H2,1-2H3,(H,22,26).
What are the key properties of 2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 481.00 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 100533914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).