4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide

C19H19BrCl2N2O4S — CID 21373020

IUPAC4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
SMILESO=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C19H19BrCl2N2O4S/c20-15-2-5-17(6-3-15)29(26,27)24(12-14-1-4-16(21)11-18(14)22)13-19(25)23-7-9-28-10-8-23/h1-6,11H,7-10,12-13H2
InChIKeyNXLGGNIENRFVIY-UHFFFAOYSA-N
MW522.25 g/mol
LogP3.81
Rot. Bonds6

About 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide

4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide (PubChem CID 21373020) has the molecular formula C19H19BrCl2N2O4S and a molecular weight of 522.25 g/mol. Its IUPAC name is 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
PubChem CID21373020
Molecular FormulaC19H19BrCl2N2O4S
Molecular Weight522.25 g/mol
Exact Mass519.96
IUPAC Name4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
SMILESO=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C19H19BrCl2N2O4S/c20-15-2-5-17(6-3-15)29(26,27)24(12-14-1-4-16(21)11-18(14)22)13-19(25)23-7-9-28-10-8-23/h1-6,11H,7-10,12-13H2
InChIKeyNXLGGNIENRFVIY-UHFFFAOYSA-N
XLogP3.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.25
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 21373024
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 21373025
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 21373029
N-[(2,4-dichlorophenyl)methyl]-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1326939
2-[(4-bromophenyl)sulfonyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetic acid
CID 56694556
N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-chloro-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 100793411
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 126371825
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopropylacetamide
CID 126371963
4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 126204424
4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 126199833
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylacetamide
CID 126371780
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 126071872

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide (CID 21373020) is 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide is O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCOCC1.
What is the InChIKey of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The InChIKey is NXLGGNIENRFVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrCl2N2O4S/c20-15-2-5-17(6-3-15)29(26,27)24(12-14-1-4-16(21)11-18(14)22)13-19(25)23-7-9-28-10-8-23/h1-6,11H,7-10,12-13H2.
What are the key properties of 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide has a molecular weight of 522.25 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide is sourced from PubChem (CID 21373020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).