4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid

C12H22N2O6S — CID 83098790

IUPAC4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid
SMILESCCCNC(=O)C1COCCN1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H22N2O6S/c1-2-5-13-12(17)10-9-20-7-6-14(10)21(18,19)8-3-4-11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyATWOQVPVIIGXHF-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.59
Rot. Bonds8

About 4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid

4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid (PubChem CID 83098790) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid
PubChem CID83098790
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid
SMILESCCCNC(=O)C1COCCN1S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H22N2O6S/c1-2-5-13-12(17)10-9-20-7-6-14(10)21(18,19)8-3-4-11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyATWOQVPVIIGXHF-UHFFFAOYSA-N
XLogP-0.59
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylacetic acid
CID 83106592
4-ethylsulfonyl-N-propylmorpholine-3-carboxamide
CID 83105676
4-[3-(propylcarbamoyl)morpholin-4-yl]butanoic acid
CID 83102944
3-[3-(methylcarbamoyl)morpholin-4-yl]sulfonylpropanoic acid
CID 83106311
4-(3-ethylmorpholin-4-yl)sulfonylbutanoic acid
CID 43612984
4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 43355013
4-(chloromethylsulfonyl)-N-ethylmorpholine-3-carboxamide
CID 83103776
4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-N-propylmorpholine-3-carboxamide
CID 83104985
4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-N-propylmorpholine-3-carboxamide
CID 83096979
3-N-propylmorpholine-3,4-dicarboxamide
CID 83106321
4-N-butyl-3-N-propylmorpholine-3,4-dicarboxamide
CID 116657442
2-[methyl-[3-(propylcarbamoyl)morpholine-4-carbonyl]amino]acetic acid
CID 83103120

Frequently Asked Questions

What is the IUPAC name of 4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid?
The IUPAC name of 4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid (CID 83098790) is 4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid?
The canonical SMILES for 4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid is CCCNC(=O)C1COCCN1S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid?
The InChIKey is ATWOQVPVIIGXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-2-5-13-12(17)10-9-20-7-6-14(10)21(18,19)8-3-4-11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid?
4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid has a molecular weight of 322.38 g/mol, XLogP of -0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(propylcarbamoyl)morpholin-4-yl]sulfonylbutanoic acid is sourced from PubChem (CID 83098790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).