3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide

C29H35ClN2O6S — CID 59159666

IUPAC3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCN(C(=O)N(C(C)C)C(C)C)CC2)OC1=O
InChIInChI=1S/C29H35ClN2O6S/c1-17(2)32(18(3)4)28(35)31-12-10-29(11-13-31)26(33)25(27(34)38-29)22-16-24(30)23(14-19(22)5)20-8-7-9-21(15-20)39(6,36)37/h7-9,14-18,33H,10-13H2,1-6H3
InChIKeyAOGHMJJFVPBFGI-UHFFFAOYSA-N
MW575.13 g/mol
LogP5.62
Rot. Bonds5

About 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide

3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 59159666) has the molecular formula C29H35ClN2O6S and a molecular weight of 575.13 g/mol. Its IUPAC name is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound Name3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID59159666
Molecular FormulaC29H35ClN2O6S
Molecular Weight575.13 g/mol
Exact Mass574.19
IUPAC Name3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCN(C(=O)N(C(C)C)C(C)C)CC2)OC1=O
InChIInChI=1S/C29H35ClN2O6S/c1-17(2)32(18(3)4)28(35)31-12-10-29(11-13-31)26(33)25(27(34)38-29)22-16-24(30)23(14-19(22)5)20-8-7-9-21(15-20)39(6,36)37/h7-9,14-18,33H,10-13H2,1-6H3
InChIKeyAOGHMJJFVPBFGI-UHFFFAOYSA-N
XLogP5.62
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.13
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide (CID 59159666) is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCN(C(=O)N(C(C)C)C(C)C)CC2)OC1=O.
What is the InChIKey of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is AOGHMJJFVPBFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O6S/c1-17(2)32(18(3)4)28(35)31-12-10-29(11-13-31)26(33)25(27(34)38-29)22-16-24(30)23(14-19(22)5)20-8-7-9-21(15-20)39(6,36)37/h7-9,14-18,33H,10-13H2,1-6H3.
What are the key properties of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide?
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 575.13 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-N,N-di(propan-2-yl)-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 59159666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).