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

C22H34N4O4S2 — CID 56673731

IUPAC2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide
SMILESCN(C)S(=O)(=O)NCC1CCC(NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1
InChIInChI=1S/C22H34N4O4S2/c1-22(2)13-21(28)26(18-7-5-6-8-19(18)31-22)15-20(27)24-17-11-9-16(10-12-17)14-23-32(29,30)25(3)4/h5-8,16-17,23H,9-15H2,1-4H3,(H,24,27)
InChIKeyGSFOOWWDFGIYCT-UHFFFAOYSA-N
MW482.67 g/mol
LogP2.37
Rot. Bonds7

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

2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide (PubChem CID 56673731) has the molecular formula C22H34N4O4S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide
PubChem CID56673731
Molecular FormulaC22H34N4O4S2
Molecular Weight482.67 g/mol
Exact Mass482.20
IUPAC Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide
SMILESCN(C)S(=O)(=O)NCC1CCC(NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1
InChIInChI=1S/C22H34N4O4S2/c1-22(2)13-21(28)26(18-7-5-6-8-19(18)31-22)15-20(27)24-17-11-9-16(10-12-17)14-23-32(29,30)25(3)4/h5-8,16-17,23H,9-15H2,1-4H3,(H,24,27)
InChIKeyGSFOOWWDFGIYCT-UHFFFAOYSA-N
XLogP2.37
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide 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-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide (CID 56673731) is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide is CN(C)S(=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-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide?
The InChIKey is GSFOOWWDFGIYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4S2/c1-22(2)13-21(28)26(18-7-5-6-8-19(18)31-22)15-20(27)24-17-11-9-16(10-12-17)14-23-32(29,30)25(3)4/h5-8,16-17,23H,9-15H2,1-4H3,(H,24,27).
What are the key properties of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide?
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide has a molecular weight of 482.67 g/mol, XLogP of 2.37, 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-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 56673731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).