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

C30H36ClN3O5S — CID 25154587

IUPAC2-[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
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(=O)NCC3CCCO3)C2)CC1=O
InChIInChI=1S/C30H36ClN3O5S/c1-19-12-24(20-6-3-8-22(13-20)40(2,37)38)25(31)14-23(19)28-26(35)15-30(29(28)32)9-5-10-34(18-30)17-27(36)33-16-21-7-4-11-39-21/h3,6,8,12-14,21H,4-5,7,9-11,15-18,32H2,1-2H3,(H,33,36)
InChIKeyOIAWJHVVZNMPKH-UHFFFAOYSA-N
MW586.15 g/mol
LogP3.74
Rot. Bonds7

About 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

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 (PubChem CID 25154587) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID25154587
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC Name2-[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
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(=O)NCC3CCCO3)C2)CC1=O
InChIInChI=1S/C30H36ClN3O5S/c1-19-12-24(20-6-3-8-22(13-20)40(2,37)38)25(31)14-23(19)28-26(35)15-30(29(28)32)9-5-10-34(18-30)17-27(36)33-16-21-7-4-11-39-21/h3,6,8,12-14,21H,4-5,7,9-11,15-18,32H2,1-2H3,(H,33,36)
InChIKeyOIAWJHVVZNMPKH-UHFFFAOYSA-N
XLogP3.74
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.15
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 59159842
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-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
CID 59159789
1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47005571
N-[[(2R)-oxolan-2-yl]methyl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8819159
2-(3-chloro-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3144142
2-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 97147655
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-8-[2-(3-methoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 59159780
2-(benzenesulfonamido)-N-(oxolan-2-ylmethyl)acetamide
CID 2942219
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 61014916
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 8991497
2-[(2-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 112991400

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(=O)NCC3CCCO3)C2)CC1=O.
What is the InChIKey of 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?
The InChIKey is OIAWJHVVZNMPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-19-12-24(20-6-3-8-22(13-20)40(2,37)38)25(31)14-23(19)28-26(35)15-30(29(28)32)9-5-10-34(18-30)17-27(36)33-16-21-7-4-11-39-21/h3,6,8,12-14,21H,4-5,7,9-11,15-18,32H2,1-2H3,(H,33,36).
What are the key properties of 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?
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 has a molecular weight of 586.15 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25154587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).