2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide

C22H33N3O4S2 — CID 56659886

IUPAC2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCCS(=O)(=O)NCC1CCC(NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1
InChIInChI=1S/C22H33N3O4S2/c1-4-31(28,29)23-14-16-9-11-17(12-10-16)24-20(26)15-25-18-7-5-6-8-19(18)30-22(2,3)13-21(25)27/h5-8,16-17,23H,4,9-15H2,1-3H3,(H,24,26)
InChIKeyFAZKURPVTQDPIS-UHFFFAOYSA-N
MW467.66 g/mol
LogP2.91
Rot. Bonds7

About 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide

2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide (PubChem CID 56659886) has the molecular formula C22H33N3O4S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide
PubChem CID56659886
Molecular FormulaC22H33N3O4S2
Molecular Weight467.66 g/mol
Exact Mass467.19
IUPAC Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCCS(=O)(=O)NCC1CCC(NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1
InChIInChI=1S/C22H33N3O4S2/c1-4-31(28,29)23-14-16-9-11-17(12-10-16)24-20(26)15-25-18-7-5-6-8-19(18)30-22(2,3)13-21(25)27/h5-8,16-17,23H,4,9-15H2,1-3H3,(H,24,26)
InChIKeyFAZKURPVTQDPIS-UHFFFAOYSA-N
XLogP2.91
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide (CID 56659886) is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide is CCS(=O)(=O)NCC1CCC(NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1.
What is the InChIKey of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide?
The InChIKey is FAZKURPVTQDPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S2/c1-4-31(28,29)23-14-16-9-11-17(12-10-16)24-20(26)15-25-18-7-5-6-8-19(18)30-22(2,3)13-21(25)27/h5-8,16-17,23H,4,9-15H2,1-3H3,(H,24,26).
What are the key properties of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide?
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide has a molecular weight of 467.66 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 56659886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).