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

C32H35ClN4O7S2 — CID 59293138

IUPAC2-[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
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(=O)NCc3ccc(NS(C)(=O)=O)cc3)C2)OC1=O
InChIInChI=1S/C32H35ClN4O7S2/c1-20-14-26(22-6-4-7-24(15-22)45(2,40)41)27(33)16-25(20)29-30(34)32(44-31(29)39)12-5-13-37(19-32)18-28(38)35-17-21-8-10-23(11-9-21)36-46(3,42)43/h4,6-11,14-16,36H,5,12-13,17-19,34H2,1-3H3,(H,35,38)
InChIKeyKMPNPYDKYGTKIW-UHFFFAOYSA-N
MW687.24 g/mol
LogP3.47
Rot. Bonds9

About 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

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 (PubChem CID 59293138) has the molecular formula C32H35ClN4O7S2 and a molecular weight of 687.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59293138
Molecular FormulaC32H35ClN4O7S2
Molecular Weight687.24 g/mol
Exact Mass686.16
IUPAC Name2-[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
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(=O)NCc3ccc(NS(C)(=O)=O)cc3)C2)OC1=O
InChIInChI=1S/C32H35ClN4O7S2/c1-20-14-26(22-6-4-7-24(15-22)45(2,40)41)27(33)16-25(20)29-30(34)32(44-31(29)39)12-5-13-37(19-32)18-28(38)35-17-21-8-10-23(11-9-21)36-46(3,42)43/h4,6-11,14-16,36H,5,12-13,17-19,34H2,1-3H3,(H,35,38)
InChIKeyKMPNPYDKYGTKIW-UHFFFAOYSA-N
XLogP3.47
TPSA164.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.24
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(=O)NCc3ccc(NS(C)(=O)=O)cc3)C2)OC1=O.
What is the InChIKey of 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?
The InChIKey is KMPNPYDKYGTKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O7S2/c1-20-14-26(22-6-4-7-24(15-22)45(2,40)41)27(33)16-25(20)29-30(34)32(44-31(29)39)12-5-13-37(19-32)18-28(38)35-17-21-8-10-23(11-9-21)36-46(3,42)43/h4,6-11,14-16,36H,5,12-13,17-19,34H2,1-3H3,(H,35,38).
What are the key properties of 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?
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 has a molecular weight of 687.24 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-[[4-(methanesulfonamido)phenyl]methyl]acetamide is sourced from PubChem (CID 59293138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).