4-(prop-2-enoylamino)butylsulfonylsulfamic acid

C7H14N2O6S2 — CID 174995939

IUPAC4-(prop-2-enoylamino)butylsulfonylsulfamic acid
SMILESC=CC(=O)NCCCCS(=O)(=O)NS(=O)(=O)O
InChIInChI=1S/C7H14N2O6S2/c1-2-7(10)8-5-3-4-6-16(11,12)9-17(13,14)15/h2,9H,1,3-6H2,(H,8,10)(H,13,14,15)
InChIKeySKKRCRCPDJWZCS-UHFFFAOYSA-N
MW286.33 g/mol
LogP-1.21
Rot. Bonds8

About 4-(prop-2-enoylamino)butylsulfonylsulfamic acid

4-(prop-2-enoylamino)butylsulfonylsulfamic acid (PubChem CID 174995939) has the molecular formula C7H14N2O6S2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-(prop-2-enoylamino)butylsulfonylsulfamic acid.

Molecular Properties

Compound Name4-(prop-2-enoylamino)butylsulfonylsulfamic acid
PubChem CID174995939
Molecular FormulaC7H14N2O6S2
Molecular Weight286.33 g/mol
Exact Mass286.03
IUPAC Name4-(prop-2-enoylamino)butylsulfonylsulfamic acid
SMILESC=CC(=O)NCCCCS(=O)(=O)NS(=O)(=O)O
InChIInChI=1S/C7H14N2O6S2/c1-2-7(10)8-5-3-4-6-16(11,12)9-17(13,14)15/h2,9H,1,3-6H2,(H,8,10)(H,13,14,15)
InChIKeySKKRCRCPDJWZCS-UHFFFAOYSA-N
XLogP-1.21
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
sodium 8-(prop-2-enoylamino)octane-1-sulfonate
CID 141402013
N-(3-hydroxypropyl)prop-2-enamide
CID 87194577
N-heptadecylprop-2-enamide
CID 20727742
N-(4-aminobutyl)prop-2-enamide;hydrochloride
CID 19429106
N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid
CID 175014002
6-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 87770315
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
4-(prop-2-enoylamino)butanamide
CID 60864661

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-enoylamino)butylsulfonylsulfamic acid?
The IUPAC name of 4-(prop-2-enoylamino)butylsulfonylsulfamic acid (CID 174995939) is 4-(prop-2-enoylamino)butylsulfonylsulfamic acid.
What is the SMILES notation for 4-(prop-2-enoylamino)butylsulfonylsulfamic acid?
The canonical SMILES for 4-(prop-2-enoylamino)butylsulfonylsulfamic acid is C=CC(=O)NCCCCS(=O)(=O)NS(=O)(=O)O.
What is the InChIKey of 4-(prop-2-enoylamino)butylsulfonylsulfamic acid?
The InChIKey is SKKRCRCPDJWZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O6S2/c1-2-7(10)8-5-3-4-6-16(11,12)9-17(13,14)15/h2,9H,1,3-6H2,(H,8,10)(H,13,14,15).
What are the key properties of 4-(prop-2-enoylamino)butylsulfonylsulfamic acid?
4-(prop-2-enoylamino)butylsulfonylsulfamic acid has a molecular weight of 286.33 g/mol, XLogP of -1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enoylamino)butylsulfonylsulfamic acid is sourced from PubChem (CID 174995939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).