(3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide

C21H25N3O3S — CID 42585078

IUPAC(3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide
SMILESC[C@H](CC(=O)NCCCc1ccccc1)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C21H25N3O3S/c1-16(15-21(25)22-13-7-10-17-8-3-2-4-9-17)14-20-23-18-11-5-6-12-19(18)28(26,27)24-20/h2-6,8-9,11-12,16H,7,10,13-15H2,1H3,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeyNZBKDEIAABKOQL-INIZCTEOSA-N
MW399.52 g/mol
LogP3.36
Rot. Bonds8

About (3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide

(3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide (PubChem CID 42585078) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide.

Molecular Properties

Compound Name(3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide
PubChem CID42585078
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide
SMILESC[C@H](CC(=O)NCCCc1ccccc1)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C21H25N3O3S/c1-16(15-21(25)22-13-7-10-17-8-3-2-4-9-17)14-20-23-18-11-5-6-12-19(18)28(26,27)24-20/h2-6,8-9,11-12,16H,7,10,13-15H2,1H3,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeyNZBKDEIAABKOQL-INIZCTEOSA-N
XLogP3.36
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide?
The IUPAC name of (3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide (CID 42585078) is (3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide.
What is the SMILES notation for (3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide?
The canonical SMILES for (3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide is C[C@H](CC(=O)NCCCc1ccccc1)CC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of (3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide?
The InChIKey is NZBKDEIAABKOQL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-16(15-21(25)22-13-7-10-17-8-3-2-4-9-17)14-20-23-18-11-5-6-12-19(18)28(26,27)24-20/h2-6,8-9,11-12,16H,7,10,13-15H2,1H3,(H,22,25)(H,23,24)/t16-/m0/s1.
What are the key properties of (3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide?
(3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide has a molecular weight of 399.52 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide is sourced from PubChem (CID 42585078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).