N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

C26H27BrClN3O4S — CID 126080311

IUPACN-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CN(Cc3ccc(Br)cc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H27BrClN3O4S/c1-35-24-10-8-23(9-11-24)29-14-16-30(17-15-29)26(32)19-31(18-20-2-4-21(27)5-3-20)36(33,34)25-12-6-22(28)7-13-25/h2-13H,14-19H2,1H3
InChIKeyUWBOKTOPFUHUMT-UHFFFAOYSA-N
MW592.94 g/mol
LogP4.65
Rot. Bonds8

About N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 126080311) has the molecular formula C26H27BrClN3O4S and a molecular weight of 592.94 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID126080311
Molecular FormulaC26H27BrClN3O4S
Molecular Weight592.94 g/mol
Exact Mass591.06
IUPAC NameN-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CN(Cc3ccc(Br)cc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H27BrClN3O4S/c1-35-24-10-8-23(9-11-24)29-14-16-30(17-15-29)26(32)19-31(18-20-2-4-21(27)5-3-20)36(33,34)25-12-6-22(28)7-13-25/h2-13H,14-19H2,1H3
InChIKeyUWBOKTOPFUHUMT-UHFFFAOYSA-N
XLogP4.65
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.94
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(4-chlorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126067728
4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide
CID 55412015
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788500
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126014173
N-[(4-bromophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126073688
N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126070627
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058873
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126064644
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 21373024
4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 126199833
3-chloro-N-ethyl-4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 92645702
N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1290646

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 126080311) is N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is COc1ccc(N2CCN(C(=O)CN(Cc3ccc(Br)cc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is UWBOKTOPFUHUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClN3O4S/c1-35-24-10-8-23(9-11-24)29-14-16-30(17-15-29)26(32)19-31(18-20-2-4-21(27)5-3-20)36(33,34)25-12-6-22(28)7-13-25/h2-13H,14-19H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 592.94 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 126080311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).