butane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide

C15H32N2O4S — CID 174880367

IUPACbutane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide
SMILESCCCCS(=O)(=O)O.CCCN(CCC)CCC=CC(N)=O
InChIInChI=1S/C11H22N2O.C4H10O3S/c1-3-8-13(9-4-2)10-6-5-7-11(12)14;1-2-3-4-8(5,6)7/h5,7H,3-4,6,8-10H2,1-2H3,(H2,12,14);2-4H2,1H3,(H,5,6,7)
InChIKeyXGSHSBOGKBGGMC-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.21
Rot. Bonds11

About butane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide

butane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide (PubChem CID 174880367) has the molecular formula C15H32N2O4S and a molecular weight of 336.50 g/mol. Its IUPAC name is butane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide.

Molecular Properties

Compound Namebutane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide
PubChem CID174880367
Molecular FormulaC15H32N2O4S
Molecular Weight336.50 g/mol
Exact Mass336.21
IUPAC Namebutane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide
SMILESCCCCS(=O)(=O)O.CCCN(CCC)CCC=CC(N)=O
InChIInChI=1S/C11H22N2O.C4H10O3S/c1-3-8-13(9-4-2)10-6-5-7-11(12)14;1-2-3-4-8(5,6)7/h5,7H,3-4,6,8-10H2,1-2H3,(H2,12,14);2-4H2,1H3,(H,5,6,7)
InChIKeyXGSHSBOGKBGGMC-UHFFFAOYSA-N
XLogP2.21
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(dipropylamino)hept-2-enamide
CID 173402541
hept-2-enamide;dihydrochloride
CID 142841404
(Z)-non-2-enamide
CID 97047009
4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284664
butane-1-sulfonic acid;sulfane
CID 174687882
CID 172853428
CID 172853428
docosa-2,13-dienamide
CID 91597038
bis(butane-1-sulfonic acid);propane-1,3-diol
CID 87128692
acetic acid;butane-1-sulfonic acid
CID 87107908
(E)-hex-2-enamide;hydrochloride
CID 141291310
trideca-2,6-dienamide
CID 163862607
3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
CID 102039556

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide?
The IUPAC name of butane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide (CID 174880367) is butane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide.
What is the SMILES notation for butane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide?
The canonical SMILES for butane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide is CCCCS(=O)(=O)O.CCCN(CCC)CCC=CC(N)=O.
What is the InChIKey of butane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide?
The InChIKey is XGSHSBOGKBGGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O.C4H10O3S/c1-3-8-13(9-4-2)10-6-5-7-11(12)14;1-2-3-4-8(5,6)7/h5,7H,3-4,6,8-10H2,1-2H3,(H2,12,14);2-4H2,1H3,(H,5,6,7).
What are the key properties of butane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide?
butane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide has a molecular weight of 336.50 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonic acid;5-(dipropylamino)pent-2-enamide is sourced from PubChem (CID 174880367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).