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

C21H22ClN3O5S2 — CID 22576823

IUPACN-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1ccccc1Cl
InChIInChI=1S/C21H22ClN3O5S2/c22-16-3-1-2-4-17(16)23-20(26)14-25-18-13-15(5-6-19(18)31-12-7-21(25)27)32(28,29)24-8-10-30-11-9-24/h1-6,13H,7-12,14H2,(H,23,26)
InChIKeyPKESJDKZIAGVOG-UHFFFAOYSA-N
MW496.01 g/mol
LogP2.83
Rot. Bonds5

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

N-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 22576823) has the molecular formula C21H22ClN3O5S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID22576823
Molecular FormulaC21H22ClN3O5S2
Molecular Weight496.01 g/mol
Exact Mass495.07
IUPAC NameN-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1ccccc1Cl
InChIInChI=1S/C21H22ClN3O5S2/c22-16-3-1-2-4-17(16)23-20(26)14-25-18-13-15(5-6-19(18)31-12-7-21(25)27)32(28,29)24-8-10-30-11-9-24/h1-6,13H,7-12,14H2,(H,23,26)
InChIKeyPKESJDKZIAGVOG-UHFFFAOYSA-N
XLogP2.83
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 22576823) is N-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is PKESJDKZIAGVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S2/c22-16-3-1-2-4-17(16)23-20(26)14-25-18-13-15(5-6-19(18)31-12-7-21(25)27)32(28,29)24-8-10-30-11-9-24/h1-6,13H,7-12,14H2,(H,23,26).
What are the key properties of N-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 496.01 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 22576823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).