N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide

C22H23FN2O4S — CID 42582664

IUPACN-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide
SMILESCOCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccc(F)c1
InChIInChI=1S/C22H23FN2O4S/c1-15-16(2)25(12-13-29-3)21(24-22(26)17-8-7-9-18(23)14-17)20(15)30(27,28)19-10-5-4-6-11-19/h4-11,14H,12-13H2,1-3H3,(H,24,26)
InChIKeyOERXFSYOAYDVIX-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.98
Rot. Bonds7

About N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide

N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide (PubChem CID 42582664) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide
PubChem CID42582664
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC NameN-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide
SMILESCOCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccc(F)c1
InChIInChI=1S/C22H23FN2O4S/c1-15-16(2)25(12-13-29-3)21(24-22(26)17-8-7-9-18(23)14-17)20(15)30(27,28)19-10-5-4-6-11-19/h4-11,14H,12-13H2,1-3H3,(H,24,26)
InChIKeyOERXFSYOAYDVIX-UHFFFAOYSA-N
XLogP3.98
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide (CID 42582664) is N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide is COCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccc(F)c1.
What is the InChIKey of N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide?
The InChIKey is OERXFSYOAYDVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-15-16(2)25(12-13-29-3)21(24-22(26)17-8-7-9-18(23)14-17)20(15)30(27,28)19-10-5-4-6-11-19/h4-11,14H,12-13H2,1-3H3,(H,24,26).
What are the key properties of N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide?
N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide has a molecular weight of 430.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 42582664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).