N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide

C21H23N5O4S — CID 54015266

IUPACN-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide
SMILESC=C(CCc1cnc(-n2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)[nH]1)NC=O
InChIInChI=1S/C21H23N5O4S/c1-15(23-14-27)8-10-18-12-22-21(24-18)26-16(2)9-11-19(20(26)28)25-31(29,30)13-17-6-4-3-5-7-17/h3-7,9,11-12,14,25H,1,8,10,13H2,2H3,(H,22,24)(H,23,27)
InChIKeyKVENBSBTTZPCFJ-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.00
Rot. Bonds10

About N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide

N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide (PubChem CID 54015266) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide.

Molecular Properties

Compound NameN-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide
PubChem CID54015266
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide
SMILESC=C(CCc1cnc(-n2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)[nH]1)NC=O
InChIInChI=1S/C21H23N5O4S/c1-15(23-14-27)8-10-18-12-22-21(24-18)26-16(2)9-11-19(20(26)28)25-31(29,30)13-17-6-4-3-5-7-17/h3-7,9,11-12,14,25H,1,8,10,13H2,2H3,(H,22,24)(H,23,27)
InChIKeyKVENBSBTTZPCFJ-UHFFFAOYSA-N
XLogP2.00
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide?
The IUPAC name of N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide (CID 54015266) is N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide.
What is the SMILES notation for N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide?
The canonical SMILES for N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide is C=C(CCc1cnc(-n2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)[nH]1)NC=O.
What is the InChIKey of N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide?
The InChIKey is KVENBSBTTZPCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-15(23-14-27)8-10-18-12-22-21(24-18)26-16(2)9-11-19(20(26)28)25-31(29,30)13-17-6-4-3-5-7-17/h3-7,9,11-12,14,25H,1,8,10,13H2,2H3,(H,22,24)(H,23,27).
What are the key properties of N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide?
N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide has a molecular weight of 441.51 g/mol, XLogP of 2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-1H-imidazol-5-yl]but-1-en-2-yl]formamide is sourced from PubChem (CID 54015266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).