N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide

C22H22F2N2O4S — CID 23285721

IUPACN-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide
SMILESCc1cc(C(C)c2c(F)cc(NS(=O)(=O)CCO)cc2F)[nH]c1C(=O)c1ccccc1
InChIInChI=1S/C22H22F2N2O4S/c1-13-10-19(25-21(13)22(28)15-6-4-3-5-7-15)14(2)20-17(23)11-16(12-18(20)24)26-31(29,30)9-8-27/h3-7,10-12,14,25-27H,8-9H2,1-2H3
InChIKeyANNXGXYHUICQLR-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.72
Rot. Bonds8

About N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide

N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide (PubChem CID 23285721) has the molecular formula C22H22F2N2O4S and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide
PubChem CID23285721
Molecular FormulaC22H22F2N2O4S
Molecular Weight448.49 g/mol
Exact Mass448.13
IUPAC NameN-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide
SMILESCc1cc(C(C)c2c(F)cc(NS(=O)(=O)CCO)cc2F)[nH]c1C(=O)c1ccccc1
InChIInChI=1S/C22H22F2N2O4S/c1-13-10-19(25-21(13)22(28)15-6-4-3-5-7-15)14(2)20-17(23)11-16(12-18(20)24)26-31(29,30)9-8-27/h3-7,10-12,14,25-27H,8-9H2,1-2H3
InChIKeyANNXGXYHUICQLR-UHFFFAOYSA-N
XLogP3.72
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide?
The IUPAC name of N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide (CID 23285721) is N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide?
The canonical SMILES for N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide is Cc1cc(C(C)c2c(F)cc(NS(=O)(=O)CCO)cc2F)[nH]c1C(=O)c1ccccc1.
What is the InChIKey of N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide?
The InChIKey is ANNXGXYHUICQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4S/c1-13-10-19(25-21(13)22(28)15-6-4-3-5-7-15)14(2)20-17(23)11-16(12-18(20)24)26-31(29,30)9-8-27/h3-7,10-12,14,25-27H,8-9H2,1-2H3.
What are the key properties of N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide?
N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide has a molecular weight of 448.49 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(5-benzoyl-4-methyl-1H-pyrrol-2-yl)ethyl]-3,5-difluorophenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 23285721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).