2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C24H32N2O4S — CID 45479916

IUPAC2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COCc2ccccc2)Oc2cccc(N3CCCC3)c2S1(=O)=O
InChIInChI=1S/C24H32N2O4S/c1-2-3-16-26-17-21(19-29-18-20-10-5-4-6-11-20)30-23-13-9-12-22(24(23)31(26,27)28)25-14-7-8-15-25/h4-6,9-13,21H,2-3,7-8,14-19H2,1H3
InChIKeySOCNRIDPEAIKAT-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.06
Rot. Bonds8

About 2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 45479916) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID45479916
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COCc2ccccc2)Oc2cccc(N3CCCC3)c2S1(=O)=O
InChIInChI=1S/C24H32N2O4S/c1-2-3-16-26-17-21(19-29-18-20-10-5-4-6-11-20)30-23-13-9-12-22(24(23)31(26,27)28)25-14-7-8-15-25/h4-6,9-13,21H,2-3,7-8,14-19H2,1H3
InChIKeySOCNRIDPEAIKAT-UHFFFAOYSA-N
XLogP4.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 45479916) is 2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCN1CC(COCc2ccccc2)Oc2cccc(N3CCCC3)c2S1(=O)=O.
What is the InChIKey of 2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is SOCNRIDPEAIKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-2-3-16-26-17-21(19-29-18-20-10-5-4-6-11-20)30-23-13-9-12-22(24(23)31(26,27)28)25-14-7-8-15-25/h4-6,9-13,21H,2-3,7-8,14-19H2,1H3.
What are the key properties of 2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 444.60 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 45479916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).