N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide

C26H30FN3O4S — CID 175144124

IUPACN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide
SMILESCCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc(N(Cc3ccccn3)C(C)C)c(F)c2)cc1
InChIInChI=1S/C26H30FN3O4S/c1-4-35(33,34)22-11-8-19(9-12-22)24(17-31)29-26(32)20-10-13-25(23(27)15-20)30(18(2)3)16-21-7-5-6-14-28-21/h5-15,18,24,31H,4,16-17H2,1-3H3,(H,29,32)
InChIKeyZNTMMHBBBFKPQT-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.89
Rot. Bonds10

About N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide (PubChem CID 175144124) has the molecular formula C26H30FN3O4S and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide.

Molecular Properties

Compound NameN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide
PubChem CID175144124
Molecular FormulaC26H30FN3O4S
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC NameN-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide
SMILESCCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc(N(Cc3ccccn3)C(C)C)c(F)c2)cc1
InChIInChI=1S/C26H30FN3O4S/c1-4-35(33,34)22-11-8-19(9-12-22)24(17-31)29-26(32)20-10-13-25(23(27)15-20)30(18(2)3)16-21-7-5-6-14-28-21/h5-15,18,24,31H,4,16-17H2,1-3H3,(H,29,32)
InChIKeyZNTMMHBBBFKPQT-UHFFFAOYSA-N
XLogP3.89
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide?
The IUPAC name of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide (CID 175144124) is N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide.
What is the SMILES notation for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide?
The canonical SMILES for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide is CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2ccc(N(Cc3ccccn3)C(C)C)c(F)c2)cc1.
What is the InChIKey of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide?
The InChIKey is ZNTMMHBBBFKPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S/c1-4-35(33,34)22-11-8-19(9-12-22)24(17-31)29-26(32)20-10-13-25(23(27)15-20)30(18(2)3)16-21-7-5-6-14-28-21/h5-15,18,24,31H,4,16-17H2,1-3H3,(H,29,32).
What are the key properties of N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide?
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide has a molecular weight of 499.61 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-fluoro-4-[propan-2-yl(pyridin-2-ylmethyl)amino]benzamide is sourced from PubChem (CID 175144124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).