(6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide

C15H21Cl2NO3S — CID 24747620

IUPAC(6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)C[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NO3S/c1-11(2)7-13-10-21-5-6-22(19,20)18(13)9-12-3-4-14(16)15(17)8-12/h3-4,8,11,13H,5-7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyVNNXPRYVPVRUKC-ZDUSSCGKSA-N
MW366.31 g/mol
LogP3.57
Rot. Bonds4

About (6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide

(6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24747620) has the molecular formula C15H21Cl2NO3S and a molecular weight of 366.31 g/mol. Its IUPAC name is (6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24747620
Molecular FormulaC15H21Cl2NO3S
Molecular Weight366.31 g/mol
Exact Mass365.06
IUPAC Name(6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)C[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NO3S/c1-11(2)7-13-10-21-5-6-22(19,20)18(13)9-12-3-4-14(16)15(17)8-12/h3-4,8,11,13H,5-7,9-10H2,1-2H3/t13-/m0/s1
InChIKeyVNNXPRYVPVRUKC-ZDUSSCGKSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide with MolForge

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Related Compounds

(6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747410
(6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24747617
(6S)-5-[(3-chlorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24789303
(6S)-5-[(3-chlorophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24793607
(6S)-5-[(4-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24793754
(6S)-5-[(4-chlorophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24816503
[5-[(3,4-Dichlorophenyl)methyl]-4,4-dioxo-1,4,5-oxathiazepan-7-yl]methanol
CID 44602020
(6S)-5-[(4-chlorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24789292
(6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24793756
(6S)-6-butyl-5-[(3-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816462
(6S)-6-butan-2-yl-5-[(2,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816485
5-[(3-Chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24819055

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide (CID 24747620) is (6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide is CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is VNNXPRYVPVRUKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21Cl2NO3S/c1-11(2)7-13-10-21-5-6-22(19,20)18(13)9-12-3-4-14(16)15(17)8-12/h3-4,8,11,13H,5-7,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of (6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 366.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24747620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).