N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide

C29H35N7O6S — CID 20591476

IUPACN-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c(C)c1NC(=O)c1cccnc1
InChIInChI=1S/C29H35N7O6S/c1-20-6-11-25(21(2)26(20)32-27(37)22-5-3-12-30-19-22)43(40,41)35-24-9-7-23(8-10-24)33-34-29(39)28(38)31-13-4-14-36-15-17-42-18-16-36/h3,5-12,19,33,35H,4,13-18H2,1-2H3,(H,31,38)(H,32,37)(H,34,39)
InChIKeyIGDPIILAPHJPFB-UHFFFAOYSA-N
MW609.71 g/mol
LogP2.03
Rot. Bonds11

About N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide

N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 20591476) has the molecular formula C29H35N7O6S and a molecular weight of 609.71 g/mol. Its IUPAC name is N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide
PubChem CID20591476
Molecular FormulaC29H35N7O6S
Molecular Weight609.71 g/mol
Exact Mass609.24
IUPAC NameN-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c(C)c1NC(=O)c1cccnc1
InChIInChI=1S/C29H35N7O6S/c1-20-6-11-25(21(2)26(20)32-27(37)22-5-3-12-30-19-22)43(40,41)35-24-9-7-23(8-10-24)33-34-29(39)28(38)31-13-4-14-36-15-17-42-18-16-36/h3,5-12,19,33,35H,4,13-18H2,1-2H3,(H,31,38)(H,32,37)(H,34,39)
InChIKeyIGDPIILAPHJPFB-UHFFFAOYSA-N
XLogP2.03
TPSA170.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.71
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide (CID 20591476) is N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c(C)c1NC(=O)c1cccnc1.
What is the InChIKey of N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide?
The InChIKey is IGDPIILAPHJPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O6S/c1-20-6-11-25(21(2)26(20)32-27(37)22-5-3-12-30-19-22)43(40,41)35-24-9-7-23(8-10-24)33-34-29(39)28(38)31-13-4-14-36-15-17-42-18-16-36/h3,5-12,19,33,35H,4,13-18H2,1-2H3,(H,31,38)(H,32,37)(H,34,39).
What are the key properties of N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide?
N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 609.71 g/mol, XLogP of 2.03, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 20591476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).