5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C19H24ClN3O4S — CID 137415932

IUPAC5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCS(=O)(=O)CCNCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C19H24ClN3O4S/c1-28(25,26)8-7-21-11-13-9-12-10-14(20)16-15(17(12)27-13)19(23-18(24)22-16)5-3-2-4-6-19/h9-10,21H,2-8,11H2,1H3,(H2,22,23,24)
InChIKeyCXRSCVVCAORACQ-UHFFFAOYSA-N
MW425.94 g/mol
LogP3.51
Rot. Bonds5

About 5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415932) has the molecular formula C19H24ClN3O4S and a molecular weight of 425.94 g/mol. Its IUPAC name is 5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415932
Molecular FormulaC19H24ClN3O4S
Molecular Weight425.94 g/mol
Exact Mass425.12
IUPAC Name5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCS(=O)(=O)CCNCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C19H24ClN3O4S/c1-28(25,26)8-7-21-11-13-9-12-10-14(20)16-15(17(12)27-13)19(23-18(24)22-16)5-3-2-4-6-19/h9-10,21H,2-8,11H2,1H3,(H2,22,23,24)
InChIKeyCXRSCVVCAORACQ-UHFFFAOYSA-N
XLogP3.51
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415932) is 5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is CS(=O)(=O)CCNCc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is CXRSCVVCAORACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4S/c1-28(25,26)8-7-21-11-13-9-12-10-14(20)16-15(17(12)27-13)19(23-18(24)22-16)5-3-2-4-6-19/h9-10,21H,2-8,11H2,1H3,(H2,22,23,24).
What are the key properties of 5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 425.94 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methylsulfonylethylamino)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).