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

C19H21Cl2NO3S — CID 75632468

IUPAC6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)CC1COc2c(Cl)cccc2S(=O)(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C19H21Cl2NO3S/c1-13(2)9-16-12-25-19-17(21)7-4-8-18(19)26(23,24)22(16)11-14-5-3-6-15(20)10-14/h3-8,10,13,16H,9,11-12H2,1-2H3
InChIKeyHBABQTRQPFJYJM-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.99
Rot. Bonds4

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

6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 75632468) has the molecular formula C19H21Cl2NO3S and a molecular weight of 414.35 g/mol. Its IUPAC name is 6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID75632468
Molecular FormulaC19H21Cl2NO3S
Molecular Weight414.35 g/mol
Exact Mass413.06
IUPAC Name6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)CC1COc2c(Cl)cccc2S(=O)(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C19H21Cl2NO3S/c1-13(2)9-16-12-25-19-17(21)7-4-8-18(19)26(23,24)22(16)11-14-5-3-6-15(20)10-14/h3-8,10,13,16H,9,11-12H2,1-2H3
InChIKeyHBABQTRQPFJYJM-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 53240196
(3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 53240214
(3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide
CID 131857515
2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]acetic acid
CID 115060184
1-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-(2-methylpropyl)piperazine
CID 64848563
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
1-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83980928
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
4-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 106838072
3-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoic acid
CID 83983457
4-chloro-2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 104838055
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 75632468) is 6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CC(C)CC1COc2c(Cl)cccc2S(=O)(=O)N1Cc1cccc(Cl)c1.
What is the InChIKey of 6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is HBABQTRQPFJYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO3S/c1-13(2)9-16-12-25-19-17(21)7-4-8-18(19)26(23,24)22(16)11-14-5-3-6-15(20)10-14/h3-8,10,13,16H,9,11-12H2,1-2H3.
What are the key properties of 6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 414.35 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 75632468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).