ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate

C22H35N3O7S — CID 54557989

IUPACethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
SMILESCCCCCCCCCCS(=O)(=O)NC(=O)c1cnc(C(=O)NCC(=O)OCC)c(OC)c1
InChIInChI=1S/C22H35N3O7S/c1-4-6-7-8-9-10-11-12-13-33(29,30)25-21(27)17-14-18(31-3)20(23-15-17)22(28)24-16-19(26)32-5-2/h14-15H,4-13,16H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyZONAROIAVQGQOB-UHFFFAOYSA-N
MW485.60 g/mol
LogP2.58
Rot. Bonds16

About ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate

ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate (PubChem CID 54557989) has the molecular formula C22H35N3O7S and a molecular weight of 485.60 g/mol. Its IUPAC name is ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
PubChem CID54557989
Molecular FormulaC22H35N3O7S
Molecular Weight485.60 g/mol
Exact Mass485.22
IUPAC Nameethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
SMILESCCCCCCCCCCS(=O)(=O)NC(=O)c1cnc(C(=O)NCC(=O)OCC)c(OC)c1
InChIInChI=1S/C22H35N3O7S/c1-4-6-7-8-9-10-11-12-13-33(29,30)25-21(27)17-14-18(31-3)20(23-15-17)22(28)24-16-19(26)32-5-2/h14-15H,4-13,16H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyZONAROIAVQGQOB-UHFFFAOYSA-N
XLogP2.58
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 70276197
[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate
CID 70274407
heptyl 5-methoxy-6-[(2-octoxy-2-oxoethyl)carbamoyl]pyridine-3-carboxylate
CID 54061155
2-[[3-methoxy-5-(undecylcarbamoyl)pyridine-2-carbonyl]amino]acetic acid
CID 151435518
methyl 2-[[5-(butylsulfonylcarbamoyl)pyridine-2-carbonyl]amino]acetate
CID 19970558
benzyl 2-[[5-(3-dodecoxypropylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
CID 11857273
ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate
CID 19960368
hexyl 6-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-5-methoxypyridine-3-carboxylate
CID 67698257
pentyl 6-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-5-methoxypyridine-3-carboxylate
CID 67697237
octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 67697944
ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 22363167
ethyl 6-[(2-butoxy-2-oxoethyl)carbamoyl]-5-propan-2-yloxypyridine-3-carboxylate
CID 54026144

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate (CID 54557989) is ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate is CCCCCCCCCCS(=O)(=O)NC(=O)c1cnc(C(=O)NCC(=O)OCC)c(OC)c1.
What is the InChIKey of ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate?
The InChIKey is ZONAROIAVQGQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O7S/c1-4-6-7-8-9-10-11-12-13-33(29,30)25-21(27)17-14-18(31-3)20(23-15-17)22(28)24-16-19(26)32-5-2/h14-15H,4-13,16H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate?
ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate has a molecular weight of 485.60 g/mol, XLogP of 2.58, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 54557989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).