2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

C22H25ClN4O4S2 — CID 57422730

IUPAC2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESCCN(CC)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C22H25ClN4O4S2/c1-3-27(4-2)12-7-13-33(30,31)15-10-11-18-19(14-15)32-22(24-18)26-21(29)25-20(28)16-8-5-6-9-17(16)23/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3,(H2,24,25,26,28,29)
InChIKeyMVOLTRFCSBQACZ-UHFFFAOYSA-N
MW509.05 g/mol
LogP4.42
Rot. Bonds9

About 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide

2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (PubChem CID 57422730) has the molecular formula C22H25ClN4O4S2 and a molecular weight of 509.05 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
PubChem CID57422730
Molecular FormulaC22H25ClN4O4S2
Molecular Weight509.05 g/mol
Exact Mass508.10
IUPAC Name2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESCCN(CC)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C22H25ClN4O4S2/c1-3-27(4-2)12-7-13-33(30,31)15-10-11-18-19(14-15)32-22(24-18)26-21(29)25-20(28)16-8-5-6-9-17(16)23/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3,(H2,24,25,26,28,29)
InChIKeyMVOLTRFCSBQACZ-UHFFFAOYSA-N
XLogP4.42
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide (CID 57422730) is 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is CCN(CC)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The InChIKey is MVOLTRFCSBQACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S2/c1-3-27(4-2)12-7-13-33(30,31)15-10-11-18-19(14-15)32-22(24-18)26-21(29)25-20(28)16-8-5-6-9-17(16)23/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3,(H2,24,25,26,28,29).
What are the key properties of 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide has a molecular weight of 509.05 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[3-(diethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 57422730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).