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

C23H33N3O4S2 — CID 56670210

IUPACN-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide
SMILESCC1(C)CC(=O)N(CC(=O)NC2CCC(CNS(=O)(=O)C3CC3)CC2)c2ccccc2S1
InChIInChI=1S/C23H33N3O4S2/c1-23(2)13-22(28)26(19-5-3-4-6-20(19)31-23)15-21(27)25-17-9-7-16(8-10-17)14-24-32(29,30)18-11-12-18/h3-6,16-18,24H,7-15H2,1-2H3,(H,25,27)
InChIKeyCAFNXYFWAJEYHZ-UHFFFAOYSA-N
MW479.67 g/mol
LogP3.05
Rot. Bonds7

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

N-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 56670210) has the molecular formula C23H33N3O4S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is N-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide
PubChem CID56670210
Molecular FormulaC23H33N3O4S2
Molecular Weight479.67 g/mol
Exact Mass479.19
IUPAC NameN-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide
SMILESCC1(C)CC(=O)N(CC(=O)NC2CCC(CNS(=O)(=O)C3CC3)CC2)c2ccccc2S1
InChIInChI=1S/C23H33N3O4S2/c1-23(2)13-22(28)26(19-5-3-4-6-20(19)31-23)15-21(27)25-17-9-7-16(8-10-17)14-24-32(29,30)18-11-12-18/h3-6,16-18,24H,7-15H2,1-2H3,(H,25,27)
InChIKeyCAFNXYFWAJEYHZ-UHFFFAOYSA-N
XLogP3.05
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide (CID 56670210) is N-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide is CC1(C)CC(=O)N(CC(=O)NC2CCC(CNS(=O)(=O)C3CC3)CC2)c2ccccc2S1.
What is the InChIKey of N-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is CAFNXYFWAJEYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S2/c1-23(2)13-22(28)26(19-5-3-4-6-20(19)31-23)15-21(27)25-17-9-7-16(8-10-17)14-24-32(29,30)18-11-12-18/h3-6,16-18,24H,7-15H2,1-2H3,(H,25,27).
What are the key properties of N-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide?
N-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 479.67 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 56670210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).