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

C23H35N3O4S2 — CID 56683702

IUPAC2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1
InChIInChI=1S/C23H35N3O4S2/c1-16(2)32(29,30)24-14-17-9-11-18(12-10-17)25-21(27)15-26-19-7-5-6-8-20(19)31-23(3,4)13-22(26)28/h5-8,16-18,24H,9-15H2,1-4H3,(H,25,27)
InChIKeyMLXKOSFMKYSMMZ-UHFFFAOYSA-N
MW481.68 g/mol
LogP3.30
Rot. Bonds7

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

2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (PubChem CID 56683702) has the molecular formula C23H35N3O4S2 and a molecular weight of 481.68 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
PubChem CID56683702
Molecular FormulaC23H35N3O4S2
Molecular Weight481.68 g/mol
Exact Mass481.21
IUPAC Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1
InChIInChI=1S/C23H35N3O4S2/c1-16(2)32(29,30)24-14-17-9-11-18(12-10-17)25-21(27)15-26-19-7-5-6-8-20(19)31-23(3,4)13-22(26)28/h5-8,16-18,24H,9-15H2,1-4H3,(H,25,27)
InChIKeyMLXKOSFMKYSMMZ-UHFFFAOYSA-N
XLogP3.30
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.68
LogP ≤ 53.30
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-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (CID 56683702) is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is CC(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-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The InChIKey is MLXKOSFMKYSMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S2/c1-16(2)32(29,30)24-14-17-9-11-18(12-10-17)25-21(27)15-26-19-7-5-6-8-20(19)31-23(3,4)13-22(26)28/h5-8,16-18,24H,9-15H2,1-4H3,(H,25,27).
What are the key properties of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide has a molecular weight of 481.68 g/mol, XLogP of 3.30, 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-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 56683702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).