N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C20H24BrN3O4S — CID 50788500

IUPACN-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H24BrN3O4S/c1-28-18-6-8-19(9-7-18)29(26,27)24(14-16-2-4-17(21)5-3-16)15-20(25)23-12-10-22-11-13-23/h2-9,22H,10-15H2,1H3
InChIKeyCJJFBNQLBIIQKP-UHFFFAOYSA-N
MW482.40 g/mol
LogP2.08
Rot. Bonds7

About N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 50788500) has the molecular formula C20H24BrN3O4S and a molecular weight of 482.40 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID50788500
Molecular FormulaC20H24BrN3O4S
Molecular Weight482.40 g/mol
Exact Mass481.07
IUPAC NameN-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H24BrN3O4S/c1-28-18-6-8-19(9-7-18)29(26,27)24(14-16-2-4-17(21)5-3-16)15-20(25)23-12-10-22-11-13-23/h2-9,22H,10-15H2,1H3
InChIKeyCJJFBNQLBIIQKP-UHFFFAOYSA-N
XLogP2.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058873
N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934309
N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126080311
N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058874
N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1290646
N-[(3-methoxyphenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934375
4-chloro-N-[(4-chlorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126067728
4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058853
2-[(4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119929401
N-benzyl-4-bromo-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120651
4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-propan-2-ylbenzenesulfonamide
CID 50788681
N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113151239

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 50788500) is N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is CJJFBNQLBIIQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O4S/c1-28-18-6-8-19(9-7-18)29(26,27)24(14-16-2-4-17(21)5-3-16)15-20(25)23-12-10-22-11-13-23/h2-9,22H,10-15H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 482.40 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 50788500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).