N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide

C27H33N5O3S — CID 139963160

IUPACN-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNCc2cccc(-c3cc(C(=O)NCCN4CCCC4)ccn3)c2)cc1
InChIInChI=1S/C27H33N5O3S/c28-36(34,35)25-8-6-21(7-9-25)10-12-29-20-22-4-3-5-23(18-22)26-19-24(11-13-30-26)27(33)31-14-17-32-15-1-2-16-32/h3-9,11,13,18-19,29H,1-2,10,12,14-17,20H2,(H,31,33)(H2,28,34,35)
InChIKeyHQIBZRSMPBKQNF-UHFFFAOYSA-N
MW507.66 g/mol
LogP2.55
Rot. Bonds11

About N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide

N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide (PubChem CID 139963160) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide
PubChem CID139963160
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNCc2cccc(-c3cc(C(=O)NCCN4CCCC4)ccn3)c2)cc1
InChIInChI=1S/C27H33N5O3S/c28-36(34,35)25-8-6-21(7-9-25)10-12-29-20-22-4-3-5-23(18-22)26-19-24(11-13-30-26)27(33)31-14-17-32-15-1-2-16-32/h3-9,11,13,18-19,29H,1-2,10,12,14-17,20H2,(H,31,33)(H2,28,34,35)
InChIKeyHQIBZRSMPBKQNF-UHFFFAOYSA-N
XLogP2.55
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride
CID 139963174
2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride
CID 139963118
4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride
CID 139963149
3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103516
2-[3-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 139963138
3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103263
N-(2-piperidin-1-ylethyl)-4-sulfamoylbenzamide
CID 68595243
3-(6-aminopyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)benzamide
CID 118760625
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103290
3-(1H-pyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 74249008
3-[3-(dimethylamino)pyrazin-2-yl]-N-(2-piperidin-1-ylethyl)benzamide
CID 50847599
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 6420184

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide (CID 139963160) is N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide is NS(=O)(=O)c1ccc(CCNCc2cccc(-c3cc(C(=O)NCCN4CCCC4)ccn3)c2)cc1.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide?
The InChIKey is HQIBZRSMPBKQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c28-36(34,35)25-8-6-21(7-9-25)10-12-29-20-22-4-3-5-23(18-22)26-19-24(11-13-30-26)27(33)31-14-17-32-15-1-2-16-32/h3-9,11,13,18-19,29H,1-2,10,12,14-17,20H2,(H,31,33)(H2,28,34,35).
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide?
N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 139963160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).