N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide

C27H25BrN4O4S — CID 139764742

IUPACN-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide
SMILESO=C(CCNS(=O)(=O)c1cccc2ccccc12)NCCc1ccc(NC(=O)c2ccccn2)c(Br)c1
InChIInChI=1S/C27H25BrN4O4S/c28-22-18-19(11-12-23(22)32-27(34)24-9-3-4-15-29-24)13-16-30-26(33)14-17-31-37(35,36)25-10-5-7-20-6-1-2-8-21(20)25/h1-12,15,18,31H,13-14,16-17H2,(H,30,33)(H,32,34)
InChIKeySIUHBJHHMMFMMB-UHFFFAOYSA-N
MW581.49 g/mol
LogP4.28
Rot. Bonds10

About N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide

N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide (PubChem CID 139764742) has the molecular formula C27H25BrN4O4S and a molecular weight of 581.49 g/mol. Its IUPAC name is N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide
PubChem CID139764742
Molecular FormulaC27H25BrN4O4S
Molecular Weight581.49 g/mol
Exact Mass580.08
IUPAC NameN-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide
SMILESO=C(CCNS(=O)(=O)c1cccc2ccccc12)NCCc1ccc(NC(=O)c2ccccn2)c(Br)c1
InChIInChI=1S/C27H25BrN4O4S/c28-22-18-19(11-12-23(22)32-27(34)24-9-3-4-15-29-24)13-16-30-26(33)14-17-31-37(35,36)25-10-5-7-20-6-1-2-8-21(20)25/h1-12,15,18,31H,13-14,16-17H2,(H,30,33)(H,32,34)
InChIKeySIUHBJHHMMFMMB-UHFFFAOYSA-N
XLogP4.28
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.49
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide (CID 139764742) is N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide is O=C(CCNS(=O)(=O)c1cccc2ccccc12)NCCc1ccc(NC(=O)c2ccccn2)c(Br)c1.
What is the InChIKey of N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide?
The InChIKey is SIUHBJHHMMFMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O4S/c28-22-18-19(11-12-23(22)32-27(34)24-9-3-4-15-29-24)13-16-30-26(33)14-17-31-37(35,36)25-10-5-7-20-6-1-2-8-21(20)25/h1-12,15,18,31H,13-14,16-17H2,(H,30,33)(H,32,34).
What are the key properties of N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide?
N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide has a molecular weight of 581.49 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-[2-[3-(naphthalen-1-ylsulfonylamino)propanoylamino]ethyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139764742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).