(6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide

C24H33NO4S — CID 44602018

IUPAC(6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCCCOc1ccccc1-c1ccccc1CN1[C@@H](C(C)C)COCCS1(=O)=O
InChIInChI=1S/C24H33NO4S/c1-4-5-14-29-24-13-9-8-12-22(24)21-11-7-6-10-20(21)17-25-23(19(2)3)18-28-15-16-30(25,26)27/h6-13,19,23H,4-5,14-18H2,1-3H3/t23-/m1/s1
InChIKeyLHBHKCLDBVMELX-HSZRJFAPSA-N
MW431.60 g/mol
LogP4.72
Rot. Bonds8

About (6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide

(6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 44602018) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is (6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID44602018
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Name(6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCCCOc1ccccc1-c1ccccc1CN1[C@@H](C(C)C)COCCS1(=O)=O
InChIInChI=1S/C24H33NO4S/c1-4-5-14-29-24-13-9-8-12-22(24)21-11-7-6-10-20(21)17-25-23(19(2)3)18-28-15-16-30(25,26)27/h6-13,19,23H,4-5,14-18H2,1-3H3/t23-/m1/s1
InChIKeyLHBHKCLDBVMELX-HSZRJFAPSA-N
XLogP4.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
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 (6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (CID 44602018) is (6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is CCCCOc1ccccc1-c1ccccc1CN1[C@@H](C(C)C)COCCS1(=O)=O.
What is the InChIKey of (6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is LHBHKCLDBVMELX-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H33NO4S/c1-4-5-14-29-24-13-9-8-12-22(24)21-11-7-6-10-20(21)17-25-23(19(2)3)18-28-15-16-30(25,26)27/h6-13,19,23H,4-5,14-18H2,1-3H3/t23-/m1/s1.
What are the key properties of (6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 431.60 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 44602018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).