N-(3-methylbutylsulfonylmethyl)prop-2-enamide

C9H17NO3S — CID 91159830

IUPACN-(3-methylbutylsulfonylmethyl)prop-2-enamide
SMILESC=CC(=O)NCS(=O)(=O)CCC(C)C
InChIInChI=1S/C9H17NO3S/c1-4-9(11)10-7-14(12,13)6-5-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,10,11)
InChIKeyQSTBCEIQDNDUOT-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.71
Rot. Bonds6

About N-(3-methylbutylsulfonylmethyl)prop-2-enamide

N-(3-methylbutylsulfonylmethyl)prop-2-enamide (PubChem CID 91159830) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is N-(3-methylbutylsulfonylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-methylbutylsulfonylmethyl)prop-2-enamide
PubChem CID91159830
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC NameN-(3-methylbutylsulfonylmethyl)prop-2-enamide
SMILESC=CC(=O)NCS(=O)(=O)CCC(C)C
InChIInChI=1S/C9H17NO3S/c1-4-9(11)10-7-14(12,13)6-5-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,10,11)
InChIKeyQSTBCEIQDNDUOT-UHFFFAOYSA-N
XLogP0.71
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutylsulfonylmethyl)prop-2-enamide?
The IUPAC name of N-(3-methylbutylsulfonylmethyl)prop-2-enamide (CID 91159830) is N-(3-methylbutylsulfonylmethyl)prop-2-enamide.
What is the SMILES notation for N-(3-methylbutylsulfonylmethyl)prop-2-enamide?
The canonical SMILES for N-(3-methylbutylsulfonylmethyl)prop-2-enamide is C=CC(=O)NCS(=O)(=O)CCC(C)C.
What is the InChIKey of N-(3-methylbutylsulfonylmethyl)prop-2-enamide?
The InChIKey is QSTBCEIQDNDUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-4-9(11)10-7-14(12,13)6-5-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,10,11).
What are the key properties of N-(3-methylbutylsulfonylmethyl)prop-2-enamide?
N-(3-methylbutylsulfonylmethyl)prop-2-enamide has a molecular weight of 219.31 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutylsulfonylmethyl)prop-2-enamide is sourced from PubChem (CID 91159830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).