4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol

C23H26ClNO4S — CID 143690537

IUPAC4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCCC2)OC1O
InChIInChI=1S/C23H26ClNO4S/c1-14-11-18(15-7-6-8-16(12-15)30(2,27)28)19(24)13-17(14)20-21(25)23(29-22(20)26)9-4-3-5-10-23/h6-8,11-13,22,26H,3-5,9-10,25H2,1-2H3
InChIKeyQGDXIRFCIYWBAF-UHFFFAOYSA-N
MW447.98 g/mol
LogP4.44
Rot. Bonds3

About 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol

4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol (PubChem CID 143690537) has the molecular formula C23H26ClNO4S and a molecular weight of 447.98 g/mol. Its IUPAC name is 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol.

Molecular Properties

Compound Name4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol
PubChem CID143690537
Molecular FormulaC23H26ClNO4S
Molecular Weight447.98 g/mol
Exact Mass447.13
IUPAC Name4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCCC2)OC1O
InChIInChI=1S/C23H26ClNO4S/c1-14-11-18(15-7-6-8-16(12-15)30(2,27)28)19(24)13-17(14)20-21(25)23(29-22(20)26)9-4-3-5-10-23/h6-8,11-13,22,26H,3-5,9-10,25H2,1-2H3
InChIKeyQGDXIRFCIYWBAF-UHFFFAOYSA-N
XLogP4.44
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.98
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(cyclohexylmethyl)acetamide
CID 59293146
9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
CID 59159756
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
CID 59159789
2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 59293084
2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide
CID 91010869
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione
CID 90936853
2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-[[4-(methanesulfonamido)phenyl]methyl]acetamide
CID 59293138
1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene
CID 141198663
N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide
CID 59293094
3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione
CID 90903586
2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-7-azaspiro[4.5]dec-3-en-7-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 25154587
4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide
CID 59159706

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol?
The IUPAC name of 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol (CID 143690537) is 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol.
What is the SMILES notation for 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol?
The canonical SMILES for 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCCC2)OC1O.
What is the InChIKey of 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol?
The InChIKey is QGDXIRFCIYWBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO4S/c1-14-11-18(15-7-6-8-16(12-15)30(2,27)28)19(24)13-17(14)20-21(25)23(29-22(20)26)9-4-3-5-10-23/h6-8,11-13,22,26H,3-5,9-10,25H2,1-2H3.
What are the key properties of 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol?
4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol has a molecular weight of 447.98 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol is sourced from PubChem (CID 143690537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).