[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate

C25H42N2O7S — CID 70274407

IUPAC[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NC(=O)c1cnc(OC(=O)OC)c(OC)c1
InChIInChI=1S/C25H42N2O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(30,31)27-23(28)21-19-22(32-2)24(26-20-21)34-25(29)33-3/h19-20H,4-18H2,1-3H3,(H,27,28)
InChIKeyNVWWSKAAPYNVNA-UHFFFAOYSA-N
MW514.69 g/mol
LogP5.78
Rot. Bonds19

About [5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate

[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate (PubChem CID 70274407) has the molecular formula C25H42N2O7S and a molecular weight of 514.69 g/mol. Its IUPAC name is [5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate.

Molecular Properties

Compound Name[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate
PubChem CID70274407
Molecular FormulaC25H42N2O7S
Molecular Weight514.69 g/mol
Exact Mass514.27
IUPAC Name[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NC(=O)c1cnc(OC(=O)OC)c(OC)c1
InChIInChI=1S/C25H42N2O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(30,31)27-23(28)21-19-22(32-2)24(26-20-21)34-25(29)33-3/h19-20H,4-18H2,1-3H3,(H,27,28)
InChIKeyNVWWSKAAPYNVNA-UHFFFAOYSA-N
XLogP5.78
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 55.78
H-Bond Donors ≤ 51
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
ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
CID 54557989
5-(butylsulfonylcarbamoyl)-3-[(4-fluorophenyl)methoxy]pyridine-2-carboxylic acid
CID 139669290
methyl 2-[[5-(butylsulfonylcarbamoyl)pyridine-2-carbonyl]amino]acetate
CID 19970558
octyl 2-[[5-(3-butoxypropylcarbamoyl)-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 67697944
N-nonylsulfonylacetamide
CID 87711188
hexyl 6-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-5-methoxypyridine-3-carboxylate
CID 67698257
N-pentylsulfonyl-1H-indole-5-carboxamide
CID 141014776
pentyl 6-[(2-ethoxy-2-oxoethyl)carbamoyloxy]-5-methoxypyridine-3-carboxylate
CID 67697237
2-[[3-methoxy-5-(undecylcarbamoyl)pyridine-2-carbonyl]amino]acetic acid
CID 151435518
ethyl 2-[[5-[(4-butoxyphenyl)carbamoyl]-3-methoxy-2-pyridinyl]oxycarbonylamino]acetate
CID 22363167
3,4-dimethoxy-N-[2-(pentylsulfamoyl)ethyl]benzamide
CID 7618935

Frequently Asked Questions

What is the IUPAC name of [5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate?
The IUPAC name of [5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate (CID 70274407) is [5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate.
What is the SMILES notation for [5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate?
The canonical SMILES for [5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate is CCCCCCCCCCCCCCCCS(=O)(=O)NC(=O)c1cnc(OC(=O)OC)c(OC)c1.
What is the InChIKey of [5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate?
The InChIKey is NVWWSKAAPYNVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(30,31)27-23(28)21-19-22(32-2)24(26-20-21)34-25(29)33-3/h19-20H,4-18H2,1-3H3,(H,27,28).
What are the key properties of [5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate?
[5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate has a molecular weight of 514.69 g/mol, XLogP of 5.78, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hexadecylsulfonylcarbamoyl)-3-methoxy-2-pyridinyl] methyl carbonate is sourced from PubChem (CID 70274407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).