(3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide

C23H30N4O3S — CID 92894996

IUPAC(3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide
SMILESCCN(CCCNC(=O)C[C@H](C)CC1=NS(=O)(=O)c2ccccc2N1)c1ccccc1
InChIInChI=1S/C23H30N4O3S/c1-3-27(19-10-5-4-6-11-19)15-9-14-24-23(28)17-18(2)16-22-25-20-12-7-8-13-21(20)31(29,30)26-22/h4-8,10-13,18H,3,9,14-17H2,1-2H3,(H,24,28)(H,25,26)/t18-/m1/s1
InChIKeyXLBHHBMGNTVVIP-GOSISDBHSA-N
MW442.59 g/mol
LogP3.65
Rot. Bonds10

About (3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide

(3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide (PubChem CID 92894996) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is (3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide.

Molecular Properties

Compound Name(3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide
PubChem CID92894996
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name(3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide
SMILESCCN(CCCNC(=O)C[C@H](C)CC1=NS(=O)(=O)c2ccccc2N1)c1ccccc1
InChIInChI=1S/C23H30N4O3S/c1-3-27(19-10-5-4-6-11-19)15-9-14-24-23(28)17-18(2)16-22-25-20-12-7-8-13-21(20)31(29,30)26-22/h4-8,10-13,18H,3,9,14-17H2,1-2H3,(H,24,28)(H,25,26)/t18-/m1/s1
InChIKeyXLBHHBMGNTVVIP-GOSISDBHSA-N
XLogP3.65
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide?
The IUPAC name of (3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide (CID 92894996) is (3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide.
What is the SMILES notation for (3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide?
The canonical SMILES for (3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide is CCN(CCCNC(=O)C[C@H](C)CC1=NS(=O)(=O)c2ccccc2N1)c1ccccc1.
What is the InChIKey of (3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide?
The InChIKey is XLBHHBMGNTVVIP-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-3-27(19-10-5-4-6-11-19)15-9-14-24-23(28)17-18(2)16-22-25-20-12-7-8-13-21(20)31(29,30)26-22/h4-8,10-13,18H,3,9,14-17H2,1-2H3,(H,24,28)(H,25,26)/t18-/m1/s1.
What are the key properties of (3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide?
(3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide has a molecular weight of 442.59 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]-3-methylbutanamide is sourced from PubChem (CID 92894996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).