2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride

C33H45Cl2N5O4S — CID 139963118

IUPAC2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride
SMILESCC(C)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1cccc(-c2cc(C(=O)NCCN3CCCC3)ccn2)c1.Cl.Cl
InChIInChI=1S/C33H43N5O4S.2ClH/c1-25(2)8-13-32(39)38(20-15-26-9-11-30(12-10-26)43(34,41)42)24-27-6-5-7-28(22-27)31-23-29(14-16-35-31)33(40)36-17-21-37-18-3-4-19-37;;/h5-7,9-12,14,16,22-23,25H,3-4,8,13,15,17-21,24H2,1-2H3,(H,36,40)(H2,34,41,42);2*1H
InChIKeyZGIKFWICMOZCMG-UHFFFAOYSA-N
MW678.73 g/mol
LogP5.07
Rot. Bonds14

About 2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride

2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride (PubChem CID 139963118) has the molecular formula C33H45Cl2N5O4S and a molecular weight of 678.73 g/mol. Its IUPAC name is 2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride
PubChem CID139963118
Molecular FormulaC33H45Cl2N5O4S
Molecular Weight678.73 g/mol
Exact Mass677.26
IUPAC Name2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride
SMILESCC(C)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1cccc(-c2cc(C(=O)NCCN3CCCC3)ccn2)c1.Cl.Cl
InChIInChI=1S/C33H43N5O4S.2ClH/c1-25(2)8-13-32(39)38(20-15-26-9-11-30(12-10-26)43(34,41)42)24-27-6-5-7-28(22-27)31-23-29(14-16-35-31)33(40)36-17-21-37-18-3-4-19-37;;/h5-7,9-12,14,16,22-23,25H,3-4,8,13,15,17-21,24H2,1-2H3,(H,36,40)(H2,34,41,42);2*1H
InChIKeyZGIKFWICMOZCMG-UHFFFAOYSA-N
XLogP5.07
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide
CID 139963160
N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride
CID 139963132
(E)-N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-3-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 139963177
N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride
CID 139963174
3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103516
N-(2-piperidin-1-ylethyl)-4-sulfamoylbenzamide
CID 68595243
3-[3-(dimethylamino)pyrazin-2-yl]-N-(2-piperidin-1-ylethyl)benzamide
CID 50847599
3-(6-aminopyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)benzamide
CID 118760625
3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103263
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103290
2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-4-carboxamide
CID 84580650
4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 70583070

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride?
The IUPAC name of 2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride (CID 139963118) is 2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride is CC(C)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1cccc(-c2cc(C(=O)NCCN3CCCC3)ccn2)c1.Cl.Cl.
What is the InChIKey of 2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride?
The InChIKey is ZGIKFWICMOZCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O4S.2ClH/c1-25(2)8-13-32(39)38(20-15-26-9-11-30(12-10-26)43(34,41)42)24-27-6-5-7-28(22-27)31-23-29(14-16-35-31)33(40)36-17-21-37-18-3-4-19-37;;/h5-7,9-12,14,16,22-23,25H,3-4,8,13,15,17-21,24H2,1-2H3,(H,36,40)(H2,34,41,42);2*1H.
What are the key properties of 2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride?
2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride has a molecular weight of 678.73 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 139963118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).