N-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C41H47Cl2N3O10S — CID 70202572

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCNS(=O)(=O)c1ccccc1C1CCN(CCC(CN(C)C(=O)c2c(C)ccc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C35H39Cl2N3O3S.C6H8O7/c1-24-12-13-25-8-4-5-10-30(25)34(24)35(41)39(3)23-28(27-14-15-31(36)32(37)22-27)18-21-40-19-16-26(17-20-40)29-9-6-7-11-33(29)44(42,43)38-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-15,22,26,28,38H,16-21,23H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKHISXMBJVOQNKB-UHFFFAOYSA-N
MW844.81 g/mol
LogP6.24
Rot. Bonds15

About N-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 70202572) has the molecular formula C41H47Cl2N3O10S and a molecular weight of 844.81 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID70202572
Molecular FormulaC41H47Cl2N3O10S
Molecular Weight844.81 g/mol
Exact Mass843.24
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCNS(=O)(=O)c1ccccc1C1CCN(CCC(CN(C)C(=O)c2c(C)ccc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C35H39Cl2N3O3S.C6H8O7/c1-24-12-13-25-8-4-5-10-30(25)34(24)35(41)39(3)23-28(27-14-15-31(36)32(37)22-27)18-21-40-19-16-26(17-20-40)29-9-6-7-11-33(29)44(42,43)38-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-15,22,26,28,38H,16-21,23H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKHISXMBJVOQNKB-UHFFFAOYSA-N
XLogP6.24
TPSA201.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.81
LogP ≤ 56.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methyl-3-nitronaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 18715650
2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide
CID 70197029
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70157888
3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 70203800
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 73350333
2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
CID 22622414
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-3-(trifluoromethyl)naphthalene-1-carboxamide
CID 57022793
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 18715617
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinyl-3-pyridinyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 73354842
N-[2-(3,4-dichlorophenyl)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-N-methylbenzamide
CID 19029155
N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride
CID 67713411
N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 19029122

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 70202572) is N-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CNS(=O)(=O)c1ccccc1C1CCN(CCC(CN(C)C(=O)c2c(C)ccc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KHISXMBJVOQNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N3O3S.C6H8O7/c1-24-12-13-25-8-4-5-10-30(25)34(24)35(41)39(3)23-28(27-14-15-31(36)32(37)22-27)18-21-40-19-16-26(17-20-40)29-9-6-7-11-33(29)44(42,43)38-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-15,22,26,28,38H,16-21,23H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 844.81 g/mol, XLogP of 6.24, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-[2-(methylsulfamoyl)phenyl]piperidin-1-yl]butyl]-N,2-dimethylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70202572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).