8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide

C21H18ClNO4S — CID 53245373

IUPAC8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
SMILESCOc1ccc(CN2Cc3ccccc3Oc3ccc(Cl)cc3S2(=O)=O)cc1
InChIInChI=1S/C21H18ClNO4S/c1-26-18-9-6-15(7-10-18)13-23-14-16-4-2-3-5-19(16)27-20-11-8-17(22)12-21(20)28(23,24)25/h2-12H,13-14H2,1H3
InChIKeyRPWVKFUFMMPPAD-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.85
Rot. Bonds3

About 8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide

8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide (PubChem CID 53245373) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is 8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide.

Molecular Properties

Compound Name8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
PubChem CID53245373
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
SMILESCOc1ccc(CN2Cc3ccccc3Oc3ccc(Cl)cc3S2(=O)=O)cc1
InChIInChI=1S/C21H18ClNO4S/c1-26-18-9-6-15(7-10-18)13-23-14-16-4-2-3-5-19(16)27-20-11-8-17(22)12-21(20)28(23,24)25/h2-12H,13-14H2,1H3
InChIKeyRPWVKFUFMMPPAD-UHFFFAOYSA-N
XLogP4.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The IUPAC name of 8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide (CID 53245373) is 8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide.
What is the SMILES notation for 8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The canonical SMILES for 8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide is COc1ccc(CN2Cc3ccccc3Oc3ccc(Cl)cc3S2(=O)=O)cc1.
What is the InChIKey of 8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The InChIKey is RPWVKFUFMMPPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c1-26-18-9-6-15(7-10-18)13-23-14-16-4-2-3-5-19(16)27-20-11-8-17(22)12-21(20)28(23,24)25/h2-12H,13-14H2,1H3.
What are the key properties of 8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide has a molecular weight of 415.90 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-[(4-methoxyphenyl)methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide is sourced from PubChem (CID 53245373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).