N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine

C24H34N2O4S — CID 45479914

IUPACN,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine
SMILESCCCCNc1cccc2c1S(=O)(=O)N(CCCC)CC(COCc1ccccc1)O2
InChIInChI=1S/C24H34N2O4S/c1-3-5-15-25-22-13-10-14-23-24(22)31(27,28)26(16-6-4-2)17-21(30-23)19-29-18-20-11-8-7-9-12-20/h7-14,21,25H,3-6,15-19H2,1-2H3
InChIKeyHBRHGTLOHYIJJE-UHFFFAOYSA-N
MW446.61 g/mol
LogP4.67
Rot. Bonds11

About N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine

N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine (PubChem CID 45479914) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine.

Molecular Properties

Compound NameN,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine
PubChem CID45479914
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC NameN,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine
SMILESCCCCNc1cccc2c1S(=O)(=O)N(CCCC)CC(COCc1ccccc1)O2
InChIInChI=1S/C24H34N2O4S/c1-3-5-15-25-22-13-10-14-23-24(22)31(27,28)26(16-6-4-2)17-21(30-23)19-29-18-20-11-8-7-9-12-20/h7-14,21,25H,3-6,15-19H2,1-2H3
InChIKeyHBRHGTLOHYIJJE-UHFFFAOYSA-N
XLogP4.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine?
The IUPAC name of N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine (CID 45479914) is N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine.
What is the SMILES notation for N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine?
The canonical SMILES for N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine is CCCCNc1cccc2c1S(=O)(=O)N(CCCC)CC(COCc1ccccc1)O2.
What is the InChIKey of N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine?
The InChIKey is HBRHGTLOHYIJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-3-5-15-25-22-13-10-14-23-24(22)31(27,28)26(16-6-4-2)17-21(30-23)19-29-18-20-11-8-7-9-12-20/h7-14,21,25H,3-6,15-19H2,1-2H3.
What are the key properties of N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine?
N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine has a molecular weight of 446.61 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dibutyl-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-amine is sourced from PubChem (CID 45479914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).