N-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide

C25H29BrN4O4S — CID 167766327

IUPACN-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide
SMILESCOc1ccc2cc(CN(C)S(=O)(=O)c3cc(Br)cnc3NCCNC(=O)C3CCC3)ccc2c1
InChIInChI=1S/C25H29BrN4O4S/c1-30(16-17-6-7-20-13-22(34-2)9-8-19(20)12-17)35(32,33)23-14-21(26)15-29-24(23)27-10-11-28-25(31)18-4-3-5-18/h6-9,12-15,18H,3-5,10-11,16H2,1-2H3,(H,27,29)(H,28,31)
InChIKeyLWKLBVWCOJBCKI-UHFFFAOYSA-N
MW561.50 g/mol
LogP4.15
Rot. Bonds10

About N-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide

N-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide (PubChem CID 167766327) has the molecular formula C25H29BrN4O4S and a molecular weight of 561.50 g/mol. Its IUPAC name is N-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide
PubChem CID167766327
Molecular FormulaC25H29BrN4O4S
Molecular Weight561.50 g/mol
Exact Mass560.11
IUPAC NameN-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide
SMILESCOc1ccc2cc(CN(C)S(=O)(=O)c3cc(Br)cnc3NCCNC(=O)C3CCC3)ccc2c1
InChIInChI=1S/C25H29BrN4O4S/c1-30(16-17-6-7-20-13-22(34-2)9-8-19(20)12-17)35(32,33)23-14-21(26)15-29-24(23)27-10-11-28-25(31)18-4-3-5-18/h6-9,12-15,18H,3-5,10-11,16H2,1-2H3,(H,27,29)(H,28,31)
InChIKeyLWKLBVWCOJBCKI-UHFFFAOYSA-N
XLogP4.15
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
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-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 3221729
N-[2-[(3,5-dibromo-2-pyridinyl)amino]ethyl]cyclopropanecarboxamide
CID 113481404
5-bromo-2-hydrazinyl-N-methyl-N-(pyridin-4-ylmethyl)pyridine-3-sulfonamide
CID 61299318
N-[2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]ethyl]cyclopentanecarboxamide
CID 60612591
N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 7434779
N-[(6-methoxynaphthalen-2-yl)methyl]oxane-4-carboxamide
CID 30307912
N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide
CID 19920195
N-[2-[(3-bromo-5-methyl-2-pyridinyl)amino]ethyl]cyclopropanecarboxamide
CID 105367149
5-bromo-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-(propylamino)pyridine-3-sulfonamide
CID 79377760
1-(cyclopropanecarbonyl)-N-[(6-methoxynaphthalen-2-yl)methyl]piperidine-4-carboxamide
CID 46692059
2-bromo-N-[2-(7-methoxynaphthalen-2-yl)ethyl]acetamide
CID 19021879
N-[2-[(4-methoxyphenyl)methyl-methylsulfonylamino]ethyl]oxane-4-carboxamide
CID 113067193

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide (CID 167766327) is N-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide is COc1ccc2cc(CN(C)S(=O)(=O)c3cc(Br)cnc3NCCNC(=O)C3CCC3)ccc2c1.
What is the InChIKey of N-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide?
The InChIKey is LWKLBVWCOJBCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O4S/c1-30(16-17-6-7-20-13-22(34-2)9-8-19(20)12-17)35(32,33)23-14-21(26)15-29-24(23)27-10-11-28-25(31)18-4-3-5-18/h6-9,12-15,18H,3-5,10-11,16H2,1-2H3,(H,27,29)(H,28,31).
What are the key properties of N-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide?
N-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide has a molecular weight of 561.50 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-3-[(6-methoxynaphthalen-2-yl)methyl-methylsulfamoyl]-2-pyridinyl]amino]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 167766327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).