3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C21H22N2O3S2 — CID 20935375

IUPAC3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CSc2ccc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C21H22N2O3S2/c1-15-14-27-20-8-7-18(13-19(20)22-21(15)24)28(25,26)23-11-9-17(10-12-23)16-5-3-2-4-6-16/h2-9,13,15H,10-12,14H2,1H3,(H,22,24)
InChIKeyZNWNFPVRBOAKQP-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.84
Rot. Bonds3

About 3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 20935375) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID20935375
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CSc2ccc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C21H22N2O3S2/c1-15-14-27-20-8-7-18(13-19(20)22-21(15)24)28(25,26)23-11-9-17(10-12-23)16-5-3-2-4-6-16/h2-9,13,15H,10-12,14H2,1H3,(H,22,24)
InChIKeyZNWNFPVRBOAKQP-UHFFFAOYSA-N
XLogP3.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzothiazin-3-one
CID 6624112
7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935406
(3R)-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3-propan-2-yl-1,3-dihydroindol-2-one
CID 98271457
7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935301
N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935413
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936067
2-methyl-6-[4-oxo-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
CID 20911887
3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide
CID 95090534
1-(3-fluorophenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 3715757
2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 22550140
(3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 97184640
2-methyl-6-piperidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 110759488

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 20935375) is 3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1CSc2ccc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)cc2NC1=O.
What is the InChIKey of 3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is ZNWNFPVRBOAKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-15-14-27-20-8-7-18(13-19(20)22-21(15)24)28(25,26)23-11-9-17(10-12-23)16-5-3-2-4-6-16/h2-9,13,15H,10-12,14H2,1H3,(H,22,24).
What are the key properties of 3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 414.55 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 20935375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).