2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide

C23H37N3O5S2 — CID 56659887

IUPAC2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2CCC(C)(C)S(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C23H37N3O5S2/c1-17(2)33(30,31)24-15-18-9-11-19(12-10-18)25-22(27)16-26-14-13-23(3,4)32(28,29)21-8-6-5-7-20(21)26/h5-8,17-19,24H,9-16H2,1-4H3,(H,25,27)
InChIKeyBSFKMNYIGCPONO-UHFFFAOYSA-N
MW499.70 g/mol
LogP2.45
Rot. Bonds7

About 2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide

2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (PubChem CID 56659887) has the molecular formula C23H37N3O5S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
PubChem CID56659887
Molecular FormulaC23H37N3O5S2
Molecular Weight499.70 g/mol
Exact Mass499.22
IUPAC Name2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2CCC(C)(C)S(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C23H37N3O5S2/c1-17(2)33(30,31)24-15-18-9-11-19(12-10-18)25-22(27)16-26-14-13-23(3,4)32(28,29)21-8-6-5-7-20(21)26/h5-8,17-19,24H,9-16H2,1-4H3,(H,25,27)
InChIKeyBSFKMNYIGCPONO-UHFFFAOYSA-N
XLogP2.45
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)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

Related Compounds

N~2~-cyclohexyl-N~2~-(methylsulfonyl)-N~1~-[2-(phenylthio)phenyl]glycinamide
CID 2202359
N-(2-Ethylphenyl)-2-[4-oxo-7-(pyrrolidine-1-sulfonyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-YL]acetamide
CID 16029493
2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
CID 56683705
(2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide
CID 11071067
N-Ethyl-2-[(4-methylsulfanyl-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 653351
N~2~-benzyl-N~2~-(methylsulfonyl)-N~1~-[2-(methylthio)phenyl]glycinamide
CID 2202721
N-benzyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 2449013
2-(N-Tert-butyl-2-{[(4-methylphenyl)carbamoyl]methanesulfinyl}acetamido)-N-cyclohexylpropanamide
CID 3190512
N-{3-[cyclohexyl(methyl)amino]propyl}-2-(2,2-dimethyl-1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3239303
N-benzyl-2-(1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3239475
N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 5308102
2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 5308982

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (CID 56659887) is 2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is CC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2CCC(C)(C)S(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The InChIKey is BSFKMNYIGCPONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O5S2/c1-17(2)33(30,31)24-15-18-9-11-19(12-10-18)25-22(27)16-26-14-13-23(3,4)32(28,29)21-8-6-5-7-20(21)26/h5-8,17-19,24H,9-16H2,1-4H3,(H,25,27).
What are the key properties of 2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide has a molecular weight of 499.70 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 56659887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).