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

C21H21ClN4O4S2 — CID 25262608

IUPAC2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1nc2ccc(S(=O)(=O)CCN3CCCC3)cc2s1
InChIInChI=1S/C21H21ClN4O4S2/c22-16-6-2-1-5-15(16)19(27)24-20(28)25-21-23-17-8-7-14(13-18(17)31-21)32(29,30)12-11-26-9-3-4-10-26/h1-2,5-8,13H,3-4,9-12H2,(H2,23,24,25,27,28)
InChIKeyPFSHLJFZCGSPSM-UHFFFAOYSA-N
MW493.01 g/mol
LogP3.78
Rot. Bonds6

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

2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide (PubChem CID 25262608) has the molecular formula C21H21ClN4O4S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
PubChem CID25262608
Molecular FormulaC21H21ClN4O4S2
Molecular Weight493.01 g/mol
Exact Mass492.07
IUPAC Name2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1nc2ccc(S(=O)(=O)CCN3CCCC3)cc2s1
InChIInChI=1S/C21H21ClN4O4S2/c22-16-6-2-1-5-15(16)19(27)24-20(28)25-21-23-17-8-7-14(13-18(17)31-21)32(29,30)12-11-26-9-3-4-10-26/h1-2,5-8,13H,3-4,9-12H2,(H2,23,24,25,27,28)
InChIKeyPFSHLJFZCGSPSM-UHFFFAOYSA-N
XLogP3.78
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide (CID 25262608) is 2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide is O=C(NC(=O)c1ccccc1Cl)Nc1nc2ccc(S(=O)(=O)CCN3CCCC3)cc2s1.
What is the InChIKey of 2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The InChIKey is PFSHLJFZCGSPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S2/c22-16-6-2-1-5-15(16)19(27)24-20(28)25-21-23-17-8-7-14(13-18(17)31-21)32(29,30)12-11-26-9-3-4-10-26/h1-2,5-8,13H,3-4,9-12H2,(H2,23,24,25,27,28).
What are the key properties of 2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide has a molecular weight of 493.01 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-(2-pyrrolidin-1-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 25262608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).