1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate

C22H26N4O4S — CID 22408302

IUPAC1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate
SMILESC=CCC(CN(C)S(=O)(=O)c1ccc(Cc2nccc3[nH]c(C)nc23)cc1)OC(C)=O
InChIInChI=1S/C22H26N4O4S/c1-5-6-18(30-16(3)27)14-26(4)31(28,29)19-9-7-17(8-10-19)13-21-22-20(11-12-23-21)24-15(2)25-22/h5,7-12,18H,1,6,13-14H2,2-4H3,(H,24,25)
InChIKeySGBCGFIVJTWWDS-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.99
Rot. Bonds9

About 1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate

1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate (PubChem CID 22408302) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate.

Molecular Properties

Compound Name1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate
PubChem CID22408302
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate
SMILESC=CCC(CN(C)S(=O)(=O)c1ccc(Cc2nccc3[nH]c(C)nc23)cc1)OC(C)=O
InChIInChI=1S/C22H26N4O4S/c1-5-6-18(30-16(3)27)14-26(4)31(28,29)19-9-7-17(8-10-19)13-21-22-20(11-12-23-21)24-15(2)25-22/h5,7-12,18H,1,6,13-14H2,2-4H3,(H,24,25)
InChIKeySGBCGFIVJTWWDS-UHFFFAOYSA-N
XLogP2.99
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate
CID 57004123
N-(2-methoxy-4-methylpentan-3-yl)-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
CID 19387815
[(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate
CID 22861068
N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[3-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)butyl]benzenesulfonamide
CID 22408404
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate
CID 22861034
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3,4-dimethoxybenzoate
CID 22861040
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3-chlorobenzoate
CID 22861042
N-[1-(2-methoxy-3-pyridinyl)-3-methylbutyl]-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
CID 22408337
2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18650986
N-[(3S)-1-ethoxy-3-methylpentan-2-yl]-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
CID 18649576
[6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone
CID 70112226
2-[2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethoxy]ethyl (2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18659953

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate?
The IUPAC name of 1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate (CID 22408302) is 1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate.
What is the SMILES notation for 1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate?
The canonical SMILES for 1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate is C=CCC(CN(C)S(=O)(=O)c1ccc(Cc2nccc3[nH]c(C)nc23)cc1)OC(C)=O.
What is the InChIKey of 1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate?
The InChIKey is SGBCGFIVJTWWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-5-6-18(30-16(3)27)14-26(4)31(28,29)19-9-7-17(8-10-19)13-21-22-20(11-12-23-21)24-15(2)25-22/h5,7-12,18H,1,6,13-14H2,2-4H3,(H,24,25).
What are the key properties of 1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate?
1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate has a molecular weight of 442.54 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pent-4-en-2-yl acetate is sourced from PubChem (CID 22408302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).