2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C31H40ClN3O11S — CID 69264498

IUPAC2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C(=O)C(Cc1cc(NS(C)(=O)=O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H32ClN3O4S.C6H8O7/c1-28(2)24(30)20(14-19-15-21(8-9-23(19)26)27-34(3,31)32)16-29-12-10-25(11-13-29)22-7-5-4-6-18(22)17-33-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,15,20,27H,10-14,16-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYDMDWXBGBWNGKL-UHFFFAOYSA-N
MW698.19 g/mol
LogP2.23
Rot. Bonds12

About 2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 69264498) has the molecular formula C31H40ClN3O11S and a molecular weight of 698.19 g/mol. Its IUPAC name is 2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID69264498
Molecular FormulaC31H40ClN3O11S
Molecular Weight698.19 g/mol
Exact Mass697.21
IUPAC Name2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C(=O)C(Cc1cc(NS(C)(=O)=O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H32ClN3O4S.C6H8O7/c1-28(2)24(30)20(14-19-15-21(8-9-23(19)26)27-34(3,31)32)16-29-12-10-25(11-13-29)22-7-5-4-6-18(22)17-33-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,15,20,27H,10-14,16-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYDMDWXBGBWNGKL-UHFFFAOYSA-N
XLogP2.23
TPSA211.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.19
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 69264498) is 2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C(=O)C(Cc1cc(NS(C)(=O)=O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is YDMDWXBGBWNGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O4S.C6H8O7/c1-28(2)24(30)20(14-19-15-21(8-9-23(19)26)27-34(3,31)32)16-29-12-10-25(11-13-29)22-7-5-4-6-18(22)17-33-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9,15,20,27H,10-14,16-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 698.19 g/mol, XLogP of 2.23, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(methanesulfonamido)phenyl]methyl]-N,N-dimethyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 69264498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).