4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C21H26ClNO5S — CID 51359636

IUPAC4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCOCC1CN(Cc2ccccc2OC)S(=O)(=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H26ClNO5S/c1-3-4-11-27-15-18-14-23(13-16-7-5-6-8-19(16)26-2)29(24,25)21-12-17(22)9-10-20(21)28-18/h5-10,12,18H,3-4,11,13-15H2,1-2H3
InChIKeyWNTMMZNSLHLHLG-UHFFFAOYSA-N
MW439.96 g/mol
LogP4.12
Rot. Bonds8

About 4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359636) has the molecular formula C21H26ClNO5S and a molecular weight of 439.96 g/mol. Its IUPAC name is 4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359636
Molecular FormulaC21H26ClNO5S
Molecular Weight439.96 g/mol
Exact Mass439.12
IUPAC Name4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCOCC1CN(Cc2ccccc2OC)S(=O)(=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H26ClNO5S/c1-3-4-11-27-15-18-14-23(13-16-7-5-6-8-19(16)26-2)29(24,25)21-12-17(22)9-10-20(21)28-18/h5-10,12,18H,3-4,11,13-15H2,1-2H3
InChIKeyWNTMMZNSLHLHLG-UHFFFAOYSA-N
XLogP4.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 54.12
H-Bond Donors ≤ 50
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 4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359636) is 4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCOCC1CN(Cc2ccccc2OC)S(=O)(=O)c2cc(Cl)ccc2O1.
What is the InChIKey of 4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is WNTMMZNSLHLHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO5S/c1-3-4-11-27-15-18-14-23(13-16-7-5-6-8-19(16)26-2)29(24,25)21-12-17(22)9-10-20(21)28-18/h5-10,12,18H,3-4,11,13-15H2,1-2H3.
What are the key properties of 4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 439.96 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-8-chloro-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).