methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate

C14H22N2O4S — CID 61460671

IUPACmethyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(Cc1ccccn1)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-12(2)16(11-13-7-4-5-9-15-13)21(18,19)10-6-8-14(17)20-3/h4-5,7,9,12H,6,8,10-11H2,1-3H3
InChIKeyOEYAJYODLXZRKF-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.58
Rot. Bonds8

About methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate

methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate (PubChem CID 61460671) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate
PubChem CID61460671
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(Cc1ccccn1)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-12(2)16(11-13-7-4-5-9-15-13)21(18,19)10-6-8-14(17)20-3/h4-5,7,9,12H,6,8,10-11H2,1-3H3
InChIKeyOEYAJYODLXZRKF-UHFFFAOYSA-N
XLogP1.58
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[propan-2-yl(thiophen-2-ylmethyl)sulfamoyl]butanoate
CID 61460631
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
methyl 4-(2-pyridin-2-ylethylsulfamoyl)butanoate
CID 61460319
methyl 3-[ethyl(2-pyridin-2-ylethylsulfonyl)amino]propanoate
CID 61011191
methyl 4-[methyl-(2-pyridin-2-ylacetyl)amino]butanoate
CID 55005922
N-(3-bromopropyl)-N-propan-2-yl-2-pyridin-2-ylethanesulfonamide
CID 80673058
5-bromo-N-propan-2-yl-N-(pyridin-2-ylmethyl)pentanamide
CID 107909493
4-[cyclopropyl(pyridin-2-ylmethyl)sulfamoyl]butanoic acid
CID 60950649
methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate
CID 93105864
2-(N-(4-methoxy-4-oxobutyl)sulfonylanilino)acetic acid
CID 61457220
methyl 2-methyl-3-[methyl(pyridin-2-ylmethyl)amino]propanoate
CID 43565155
4-[methyl(2-pyridin-2-ylethyl)sulfamoyl]butanoic acid
CID 28774366

Frequently Asked Questions

What is the IUPAC name of methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate (CID 61460671) is methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(Cc1ccccn1)C(C)C.
What is the InChIKey of methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate?
The InChIKey is OEYAJYODLXZRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-12(2)16(11-13-7-4-5-9-15-13)21(18,19)10-6-8-14(17)20-3/h4-5,7,9,12H,6,8,10-11H2,1-3H3.
What are the key properties of methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate?
methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate has a molecular weight of 314.41 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[propan-2-yl(pyridin-2-ylmethyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).