2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

C22H24ClN5O4S2 — CID 25262772

IUPAC2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESCN1CCN(CCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2)CC1
InChIInChI=1S/C22H24ClN5O4S2/c1-27-8-10-28(11-9-27)12-13-34(31,32)15-6-7-18-19(14-15)33-22(24-18)26-21(30)25-20(29)16-4-2-3-5-17(16)23/h2-7,14H,8-13H2,1H3,(H2,24,25,26,29,30)
InChIKeyLCQUSJOCGWZBHQ-UHFFFAOYSA-N
MW522.05 g/mol
LogP2.93
Rot. Bonds6

About 2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (PubChem CID 25262772) has the molecular formula C22H24ClN5O4S2 and a molecular weight of 522.05 g/mol. Its IUPAC name is 2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
PubChem CID25262772
Molecular FormulaC22H24ClN5O4S2
Molecular Weight522.05 g/mol
Exact Mass521.10
IUPAC Name2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESCN1CCN(CCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2)CC1
InChIInChI=1S/C22H24ClN5O4S2/c1-27-8-10-28(11-9-27)12-13-34(31,32)15-6-7-18-19(14-15)33-22(24-18)26-21(30)25-20(29)16-4-2-3-5-17(16)23/h2-7,14H,8-13H2,1H3,(H2,24,25,26,29,30)
InChIKeyLCQUSJOCGWZBHQ-UHFFFAOYSA-N
XLogP2.93
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (CID 25262772) is 2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is CN1CCN(CCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2)CC1.
What is the InChIKey of 2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The InChIKey is LCQUSJOCGWZBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4S2/c1-27-8-10-28(11-9-27)12-13-34(31,32)15-6-7-18-19(14-15)33-22(24-18)26-21(30)25-20(29)16-4-2-3-5-17(16)23/h2-7,14H,8-13H2,1H3,(H2,24,25,26,29,30).
What are the key properties of 2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide has a molecular weight of 522.05 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 25262772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).