N-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide

C14H24N2O4S — CID 150244352

IUPACN-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide
SMILESC=CC(=O)NCCCCS(=O)(=O)CCCCNC(=O)C=C
InChIInChI=1S/C14H24N2O4S/c1-3-13(17)15-9-5-7-11-21(19,20)12-8-6-10-16-14(18)4-2/h3-4H,1-2,5-12H2,(H,15,17)(H,16,18)
InChIKeyFYEQZGJAQPELJR-UHFFFAOYSA-N
MW316.42 g/mol
LogP0.57
Rot. Bonds12

About N-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide

N-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide (PubChem CID 150244352) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is N-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide
PubChem CID150244352
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC NameN-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide
SMILESC=CC(=O)NCCCCS(=O)(=O)CCCCNC(=O)C=C
InChIInChI=1S/C14H24N2O4S/c1-3-13(17)15-9-5-7-11-21(19,20)12-8-6-10-16-14(18)4-2/h3-4H,1-2,5-12H2,(H,15,17)(H,16,18)
InChIKeyFYEQZGJAQPELJR-UHFFFAOYSA-N
XLogP0.57
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide?
The IUPAC name of N-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide (CID 150244352) is N-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide is C=CC(=O)NCCCCS(=O)(=O)CCCCNC(=O)C=C.
What is the InChIKey of N-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide?
The InChIKey is FYEQZGJAQPELJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-3-13(17)15-9-5-7-11-21(19,20)12-8-6-10-16-14(18)4-2/h3-4H,1-2,5-12H2,(H,15,17)(H,16,18).
What are the key properties of N-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide?
N-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide has a molecular weight of 316.42 g/mol, XLogP of 0.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(prop-2-enoylamino)butylsulfonyl]butyl]prop-2-enamide is sourced from PubChem (CID 150244352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).