7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C21H25N3O4S2 — CID 20935255

IUPAC7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(C)S4)CC2)cc1
InChIInChI=1S/C21H25N3O4S2/c1-15-13-21(25)22-19-14-18(7-8-20(19)29-15)30(26,27)24-11-9-23(10-12-24)16-3-5-17(28-2)6-4-16/h3-8,14-15H,9-13H2,1-2H3,(H,22,25)
InChIKeyDFOKUYFHKYSRDG-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.03
Rot. Bonds4

About 7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 20935255) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID20935255
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(C)S4)CC2)cc1
InChIInChI=1S/C21H25N3O4S2/c1-15-13-21(25)22-19-14-18(7-8-20(19)29-15)30(26,27)24-11-9-23(10-12-24)16-3-5-17(28-2)6-4-16/h3-8,14-15H,9-13H2,1-2H3,(H,22,25)
InChIKeyDFOKUYFHKYSRDG-UHFFFAOYSA-N
XLogP3.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935198
7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935230
2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride
CID 53212004
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
1-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazine
CID 1166949
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one
CID 126458768
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 55559198
N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090173

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 20935255) is 7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(C)S4)CC2)cc1.
What is the InChIKey of 7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is DFOKUYFHKYSRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-15-13-21(25)22-19-14-18(7-8-20(19)29-15)30(26,27)24-11-9-23(10-12-24)16-3-5-17(28-2)6-4-16/h3-8,14-15H,9-13H2,1-2H3,(H,22,25).
What are the key properties of 7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 447.58 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 20935255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).