2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide

C19H26ClN3O4S2 — CID 70687454

IUPAC2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)Cn2c(=O)sc3cc(Cl)ccc32)CC1
InChIInChI=1S/C19H26ClN3O4S2/c1-12(2)29(26,27)21-10-13-3-6-15(7-4-13)22-18(24)11-23-16-8-5-14(20)9-17(16)28-19(23)25/h5,8-9,12-13,15,21H,3-4,6-7,10-11H2,1-2H3,(H,22,24)
InChIKeyBEJIGIVTCFKWJM-UHFFFAOYSA-N
MW460.02 g/mol
LogP2.72
Rot. Bonds7

About 2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide

2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (PubChem CID 70687454) has the molecular formula C19H26ClN3O4S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
PubChem CID70687454
Molecular FormulaC19H26ClN3O4S2
Molecular Weight460.02 g/mol
Exact Mass459.11
IUPAC Name2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)Cn2c(=O)sc3cc(Cl)ccc32)CC1
InChIInChI=1S/C19H26ClN3O4S2/c1-12(2)29(26,27)21-10-13-3-6-15(7-4-13)22-18(24)11-23-16-8-5-14(20)9-17(16)28-19(23)25/h5,8-9,12-13,15,21H,3-4,6-7,10-11H2,1-2H3,(H,22,24)
InChIKeyBEJIGIVTCFKWJM-UHFFFAOYSA-N
XLogP2.72
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.02
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (CID 70687454) is 2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is CC(C)S(=O)(=O)NCC1CCC(NC(=O)Cn2c(=O)sc3cc(Cl)ccc32)CC1.
What is the InChIKey of 2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The InChIKey is BEJIGIVTCFKWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4S2/c1-12(2)29(26,27)21-10-13-3-6-15(7-4-13)22-18(24)11-23-16-8-5-14(20)9-17(16)28-19(23)25/h5,8-9,12-13,15,21H,3-4,6-7,10-11H2,1-2H3,(H,22,24).
What are the key properties of 2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide has a molecular weight of 460.02 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 70687454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).