(3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C20H24ClNO3S — CID 53240196

IUPAC(3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCc1ccccc1CN1[C@@H](CC(C)C)COc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C20H24ClNO3S/c1-14(2)11-17-13-25-20-18(21)9-6-10-19(20)26(23,24)22(17)12-16-8-5-4-7-15(16)3/h4-10,14,17H,11-13H2,1-3H3/t17-/m0/s1
InChIKeyJAXOYLHVRDFZJR-KRWDZBQOSA-N
MW393.94 g/mol
LogP4.65
Rot. Bonds4

About (3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 53240196) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is (3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID53240196
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC Name(3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCc1ccccc1CN1[C@@H](CC(C)C)COc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C20H24ClNO3S/c1-14(2)11-17-13-25-20-18(21)9-6-10-19(20)26(23,24)22(17)12-16-8-5-4-7-15(16)3/h4-10,14,17H,11-13H2,1-3H3/t17-/m0/s1
InChIKeyJAXOYLHVRDFZJR-KRWDZBQOSA-N
XLogP4.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 53240196) is (3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is Cc1ccccc1CN1[C@@H](CC(C)C)COc2c(Cl)cccc2S1(=O)=O.
What is the InChIKey of (3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is JAXOYLHVRDFZJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24ClNO3S/c1-14(2)11-17-13-25-20-18(21)9-6-10-19(20)26(23,24)22(17)12-16-8-5-4-7-15(16)3/h4-10,14,17H,11-13H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 393.94 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 53240196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).