2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol

C24H29NO6S2 — CID 123686125

IUPAC2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol
SMILESCS(=O)(=O)C1CC(O)CC(c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCS4(=O)=O)c2)O1
InChIInChI=1S/C24H29NO6S2/c1-32(27,28)24-14-19(26)13-22(31-24)17-5-6-20(16-3-4-16)18(12-17)10-15-2-7-23-21(11-15)25-8-9-33(23,29)30/h2,5-7,11-12,16,19,22,24-26H,3-4,8-10,13-14H2,1H3
InChIKeyORMBBWDVBSBRMM-UHFFFAOYSA-N
MW491.63 g/mol
LogP2.94
Rot. Bonds5

About 2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol

2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol (PubChem CID 123686125) has the molecular formula C24H29NO6S2 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol.

Molecular Properties

Compound Name2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol
PubChem CID123686125
Molecular FormulaC24H29NO6S2
Molecular Weight491.63 g/mol
Exact Mass491.14
IUPAC Name2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol
SMILESCS(=O)(=O)C1CC(O)CC(c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCS4(=O)=O)c2)O1
InChIInChI=1S/C24H29NO6S2/c1-32(27,28)24-14-19(26)13-22(31-24)17-5-6-20(16-3-4-16)18(12-17)10-15-2-7-23-21(11-15)25-8-9-33(23,29)30/h2,5-7,11-12,16,19,22,24-26H,3-4,8-10,13-14H2,1H3
InChIKeyORMBBWDVBSBRMM-UHFFFAOYSA-N
XLogP2.94
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol?
The IUPAC name of 2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol (CID 123686125) is 2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol.
What is the SMILES notation for 2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol?
The canonical SMILES for 2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol is CS(=O)(=O)C1CC(O)CC(c2ccc(C3CC3)c(Cc3ccc4c(c3)NCCS4(=O)=O)c2)O1.
What is the InChIKey of 2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol?
The InChIKey is ORMBBWDVBSBRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S2/c1-32(27,28)24-14-19(26)13-22(31-24)17-5-6-20(16-3-4-16)18(12-17)10-15-2-7-23-21(11-15)25-8-9-33(23,29)30/h2,5-7,11-12,16,19,22,24-26H,3-4,8-10,13-14H2,1H3.
What are the key properties of 2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol?
2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol has a molecular weight of 491.63 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-6-yl)methyl]phenyl]-6-methylsulfonyloxan-4-ol is sourced from PubChem (CID 123686125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).