N-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide

C22H21FN2O3S — CID 42570831

IUPACN-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide
SMILESC=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccc(F)c1
InChIInChI=1S/C22H21FN2O3S/c1-4-13-25-16(3)15(2)20(29(27,28)19-11-6-5-7-12-19)21(25)24-22(26)17-9-8-10-18(23)14-17/h4-12,14H,1,13H2,2-3H3,(H,24,26)
InChIKeyFWHJIOWJQIFHMM-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.52
Rot. Bonds6

About N-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide

N-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide (PubChem CID 42570831) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide
PubChem CID42570831
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC NameN-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide
SMILESC=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccc(F)c1
InChIInChI=1S/C22H21FN2O3S/c1-4-13-25-16(3)15(2)20(29(27,28)19-11-6-5-7-12-19)21(25)24-22(26)17-9-8-10-18(23)14-17/h4-12,14H,1,13H2,2-3H3,(H,24,26)
InChIKeyFWHJIOWJQIFHMM-UHFFFAOYSA-N
XLogP4.52
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide (CID 42570831) is N-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide is C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccc(F)c1.
What is the InChIKey of N-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide?
The InChIKey is FWHJIOWJQIFHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-4-13-25-16(3)15(2)20(29(27,28)19-11-6-5-7-12-19)21(25)24-22(26)17-9-8-10-18(23)14-17/h4-12,14H,1,13H2,2-3H3,(H,24,26).
What are the key properties of N-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide?
N-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide has a molecular weight of 412.49 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 42570831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).