(6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

C18H20ClNO3S — CID 24747410

IUPAC(6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO3S/c19-17-8-6-16(7-9-17)13-20-18(12-15-4-2-1-3-5-15)14-23-10-11-24(20,21)22/h1-9,18H,10-14H2/t18-/m0/s1
InChIKeyPDGSHSTWYYONQQ-SFHVURJKSA-N
MW365.88 g/mol
LogP3.11
Rot. Bonds4

About (6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

(6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24747410) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is (6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24747410
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name(6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO3S/c19-17-8-6-16(7-9-17)13-20-18(12-15-4-2-1-3-5-15)14-23-10-11-24(20,21)22/h1-9,18H,10-14H2/t18-/m0/s1
InChIKeyPDGSHSTWYYONQQ-SFHVURJKSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-6-benzyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747427
(6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747611
(6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24747617
(6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24747620
(6S)-5-[(3-chlorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24789303
(6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24789308
(6S)-6-(cyclohexylmethyl)-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24789383
(6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24793587
(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
(6S)-5-[(4-fluorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011653

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 24747410) is (6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is PDGSHSTWYYONQQ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c19-17-8-6-16(7-9-17)13-20-18(12-15-4-2-1-3-5-15)14-23-10-11-24(20,21)22/h1-9,18H,10-14H2/t18-/m0/s1.
What are the key properties of (6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 365.88 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24747410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).