N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide

C16H20ClF3N2O3S — CID 4846204

IUPACN-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)NC(C)CC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H20ClF3N2O3S/c1-4-8-22(10-15(23)21-11(3)5-2)26(24,25)12-6-7-14(17)13(9-12)16(18,19)20/h4,6-7,9,11H,1,5,8,10H2,2-3H3,(H,21,23)
InChIKeyYXHJVOPOGODSSV-UHFFFAOYSA-N
MW412.86 g/mol
LogP3.45
Rot. Bonds8

About N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide

N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide (PubChem CID 4846204) has the molecular formula C16H20ClF3N2O3S and a molecular weight of 412.86 g/mol. Its IUPAC name is N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide
PubChem CID4846204
Molecular FormulaC16H20ClF3N2O3S
Molecular Weight412.86 g/mol
Exact Mass412.08
IUPAC NameN-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(=O)NC(C)CC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H20ClF3N2O3S/c1-4-8-22(10-15(23)21-11(3)5-2)26(24,25)12-6-7-14(17)13(9-12)16(18,19)20/h4,6-7,9,11H,1,5,8,10H2,2-3H3,(H,21,23)
InChIKeyYXHJVOPOGODSSV-UHFFFAOYSA-N
XLogP3.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide?
The IUPAC name of N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide (CID 4846204) is N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide is C=CCN(CC(=O)NC(C)CC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide?
The InChIKey is YXHJVOPOGODSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2O3S/c1-4-8-22(10-15(23)21-11(3)5-2)26(24,25)12-6-7-14(17)13(9-12)16(18,19)20/h4,6-7,9,11H,1,5,8,10H2,2-3H3,(H,21,23).
What are the key properties of N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide?
N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide has a molecular weight of 412.86 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]acetamide is sourced from PubChem (CID 4846204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).