but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate

C16H27NO5S — CID 156742303

IUPACbut-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate
SMILESC=CCC.CC.Cc1ccc(C(=O)NCCOS(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO5S.C4H8.C2H6/c1-8-2-4-9(5-3-8)10(12)11-6-7-16-17(13,14)15;1-3-4-2;1-2/h2-5H,6-7H2,1H3,(H,11,12)(H,13,14,15);3H,1,4H2,2H3;1-2H3
InChIKeyRKAKPRBZAVISGK-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.15
Rot. Bonds6

About but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate

but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate (PubChem CID 156742303) has the molecular formula C16H27NO5S and a molecular weight of 345.46 g/mol. Its IUPAC name is but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate.

Molecular Properties

Compound Namebut-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate
PubChem CID156742303
Molecular FormulaC16H27NO5S
Molecular Weight345.46 g/mol
Exact Mass345.16
IUPAC Namebut-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate
SMILESC=CCC.CC.Cc1ccc(C(=O)NCCOS(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO5S.C4H8.C2H6/c1-8-2-4-9(5-3-8)10(12)11-6-7-16-17(13,14)15;1-3-4-2;1-2/h2-5H,6-7H2,1H3,(H,11,12)(H,13,14,15);3H,1,4H2,2H3;1-2H3
InChIKeyRKAKPRBZAVISGK-UHFFFAOYSA-N
XLogP3.15
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminooxyethyl)-4-methylbenzamide
CID 39239063
methyl 2-[(4-methylbenzoyl)amino]ethanesulfonate
CID 130439386
N-[2-(but-3-en-2-ylamino)ethyl]-4-methylbenzamide
CID 114014543
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methylbenzamide;ethane
CID 143583879
4-methyl-N-(3-propan-2-yloxypropyl)benzamide
CID 58973544
N-[2-[bis[2-[(4-methylbenzoyl)amino]ethyl]amino]ethyl]-4-methylbenzamide
CID 15462667
N-[2-(diethylcarbamoylamino)ethyl]-4-methylbenzamide
CID 108570702
N-(3-aminooxypropyl)-4-methylbenzamide
CID 39242066
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
N-[5-(diethylamino)pentyl]-4-methylbenzamide
CID 110440389
4-methyl-N-[5-(2-methylbutoxy)pentyl]benzamide
CID 58301485

Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate?
The IUPAC name of but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate (CID 156742303) is but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate.
What is the SMILES notation for but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate?
The canonical SMILES for but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate is C=CCC.CC.Cc1ccc(C(=O)NCCOS(=O)(=O)O)cc1.
What is the InChIKey of but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate?
The InChIKey is RKAKPRBZAVISGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S.C4H8.C2H6/c1-8-2-4-9(5-3-8)10(12)11-6-7-16-17(13,14)15;1-3-4-2;1-2/h2-5H,6-7H2,1H3,(H,11,12)(H,13,14,15);3H,1,4H2,2H3;1-2H3.
What are the key properties of but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate?
but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate has a molecular weight of 345.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane;2-[(4-methylbenzoyl)amino]ethyl hydrogen sulfate is sourced from PubChem (CID 156742303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).