N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide

C19H25BrN2O3S — CID 19844846

IUPACN-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)N(Cc1ccncc1)c1ccc(Br)c(OC(C)C)c1
InChIInChI=1S/C19H25BrN2O3S/c1-14(2)13-26(23,24)22(12-16-7-9-21-10-8-16)17-5-6-18(20)19(11-17)25-15(3)4/h5-11,14-15H,12-13H2,1-4H3
InChIKeyXFOXNWJGWATKDM-UHFFFAOYSA-N
MW441.39 g/mol
LogP4.62
Rot. Bonds8

About N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide

N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide (PubChem CID 19844846) has the molecular formula C19H25BrN2O3S and a molecular weight of 441.39 g/mol. Its IUPAC name is N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide
PubChem CID19844846
Molecular FormulaC19H25BrN2O3S
Molecular Weight441.39 g/mol
Exact Mass440.08
IUPAC NameN-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)N(Cc1ccncc1)c1ccc(Br)c(OC(C)C)c1
InChIInChI=1S/C19H25BrN2O3S/c1-14(2)13-26(23,24)22(12-16-7-9-21-10-8-16)17-5-6-18(20)19(11-17)25-15(3)4/h5-11,14-15H,12-13H2,1-4H3
InChIKeyXFOXNWJGWATKDM-UHFFFAOYSA-N
XLogP4.62
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide?
The IUPAC name of N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide (CID 19844846) is N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide?
The canonical SMILES for N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide is CC(C)CS(=O)(=O)N(Cc1ccncc1)c1ccc(Br)c(OC(C)C)c1.
What is the InChIKey of N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide?
The InChIKey is XFOXNWJGWATKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O3S/c1-14(2)13-26(23,24)22(12-16-7-9-21-10-8-16)17-5-6-18(20)19(11-17)25-15(3)4/h5-11,14-15H,12-13H2,1-4H3.
What are the key properties of N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide?
N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide has a molecular weight of 441.39 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-propan-2-yloxyphenyl)-2-methyl-N-(pyridin-4-ylmethyl)propane-1-sulfonamide is sourced from PubChem (CID 19844846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).