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

C21H21ClN4O4S2 — CID 57422749

IUPAC2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESCN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2)CC1
InChIInChI=1S/C21H21ClN4O4S2/c1-26-10-8-13(9-11-26)32(29,30)14-6-7-17-18(12-14)31-21(23-17)25-20(28)24-19(27)15-4-2-3-5-16(15)22/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,27,28)
InChIKeyDCIXBYVDLILGGW-UHFFFAOYSA-N
MW493.01 g/mol
LogP3.78
Rot. Bonds4

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

2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide (PubChem CID 57422749) has the molecular formula C21H21ClN4O4S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide
PubChem CID57422749
Molecular FormulaC21H21ClN4O4S2
Molecular Weight493.01 g/mol
Exact Mass492.07
IUPAC Name2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide
SMILESCN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2)CC1
InChIInChI=1S/C21H21ClN4O4S2/c1-26-10-8-13(9-11-26)32(29,30)14-6-7-17-18(12-14)31-21(23-17)25-20(28)24-19(27)15-4-2-3-5-16(15)22/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,27,28)
InChIKeyDCIXBYVDLILGGW-UHFFFAOYSA-N
XLogP3.78
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
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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Related Compounds

N-(1,3-Benzothiazol-2-YL)-2-chlorobenzamide
CID 587340
2-chloro-5-ethyl-N-(6-(3-(4-methylpiperazin-1-yl)propylsulfonyl)-benzo[d]thiazol-2-ylcarbamoyl)benzamide
CID 25227441
2-Chloro-N-[[6-(3-diethylaminopropylsulfonyl)benzothiazol-2-yl]carbamoyl]-5-pyrrol-1-yl-benzamide
CID 25260745
AZ-Ghs-38
CID 25260901
2-Chloro-N-(6-(3-(4-methylpiperazin-1-yl)propylsulfonyl)benzothiazol-2-ylcarbamoyl)-5-(1H-pyrrol-1-yl)benzamide
CID 57422686
2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrrolidin-1-ylbenzamide
CID 57422687
2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-pyrazol-1-ylbenzamide
CID 57422688
2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-5-(3-methylpyrazol-1-yl)benzamide
CID 57422690
2-chloro-5-cyclopropyl-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422692
2-chloro-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]-4-(3-methylpyrazol-1-yl)benzamide
CID 57422768
AZ-Ghs-22
CID 57422817
2-Chloro-N-(6-(3-(4-methylpiperazin-1-yl)propylsulfonyl)benzothiazol-2-ylcarbamoyl)-5-(pyridin-2-yl)benzamide
CID 57785733

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide (CID 57422749) is 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide is CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2)CC1.
What is the InChIKey of 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
The InChIKey is DCIXBYVDLILGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S2/c1-26-10-8-13(9-11-26)32(29,30)14-6-7-17-18(12-14)31-21(23-17)25-20(28)24-19(27)15-4-2-3-5-16(15)22/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,27,28).
What are the key properties of 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide?
2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide has a molecular weight of 493.01 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-(1-methylpiperidin-4-yl)sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 57422749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).