N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

C22H25N3O4S2 — CID 53087910

IUPACN-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCc1ccccc1NC(=O)CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C22H25N3O4S2/c1-16-6-2-3-7-18(16)23-21(26)15-25-19-14-17(31(28,29)24-11-4-5-12-24)8-9-20(19)30-13-10-22(25)27/h2-3,6-9,14H,4-5,10-13,15H2,1H3,(H,23,26)
InChIKeyPPOZVZNSSHZRQU-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.25
Rot. Bonds5

About N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 53087910) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID53087910
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCc1ccccc1NC(=O)CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C22H25N3O4S2/c1-16-6-2-3-7-18(16)23-21(26)15-25-19-14-17(31(28,29)24-11-4-5-12-24)8-9-20(19)30-13-10-22(25)27/h2-3,6-9,14H,4-5,10-13,15H2,1H3,(H,23,26)
InChIKeyPPOZVZNSSHZRQU-UHFFFAOYSA-N
XLogP3.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)acetamide
CID 50794705
N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53087919
2-(3,3-dimethyl-2-oxo-5-piperidin-1-ylsulfonylindol-1-yl)-N-(2-methylphenyl)acetamide
CID 50767639
N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53008286
N-(3-chloro-2-methylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122343
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide
CID 20964909
N-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
CID 53087948
2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 53087930
N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 53087935
N-(3-methoxyphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20903114
N,N-dimethyl-4-[2-(2-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777132
N-(2-methylphenyl)-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]acetamide
CID 9289266

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 53087910) is N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is Cc1ccccc1NC(=O)CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21.
What is the InChIKey of N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is PPOZVZNSSHZRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-16-6-2-3-7-18(16)23-21(26)15-25-19-14-17(31(28,29)24-11-4-5-12-24)8-9-20(19)30-13-10-22(25)27/h2-3,6-9,14H,4-5,10-13,15H2,1H3,(H,23,26).
What are the key properties of N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 459.59 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 53087910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).