N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide

C26H27Cl2N3O3S — CID 124538000

IUPACN-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H27Cl2N3O3S/c27-23-11-12-24(28)25(17-23)35(33,34)31(19-22-9-5-2-6-10-22)20-26(32)30-15-13-29(14-16-30)18-21-7-3-1-4-8-21/h1-12,17H,13-16,18-20H2
InChIKeyBQQDSTODIKLWNL-UHFFFAOYSA-N
MW532.49 g/mol
LogP4.53
Rot. Bonds8

About N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide

N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 124538000) has the molecular formula C26H27Cl2N3O3S and a molecular weight of 532.49 g/mol. Its IUPAC name is N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide
PubChem CID124538000
Molecular FormulaC26H27Cl2N3O3S
Molecular Weight532.49 g/mol
Exact Mass531.12
IUPAC NameN-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H27Cl2N3O3S/c27-23-11-12-24(28)25(17-23)35(33,34)31(19-22-9-5-2-6-10-22)20-26(32)30-15-13-29(14-16-30)18-21-7-3-1-4-8-21/h1-12,17H,13-16,18-20H2
InChIKeyBQQDSTODIKLWNL-UHFFFAOYSA-N
XLogP4.53
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2,5-dichloro-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 126396011
N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide
CID 42699545
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide
CID 3355285
ethyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]piperazine-1-carboxylate
CID 126018420
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-ethylbenzenesulfonamide
CID 2970012
N-benzyl-2,5-dichloro-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 100791662
N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide
CID 100791664
N-benzyl-2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]acetamide
CID 126012482
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide
CID 45372191
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide
CID 3354978
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-cyclopentylacetamide
CID 988036

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide (CID 124538000) is N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide is O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide?
The InChIKey is BQQDSTODIKLWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3S/c27-23-11-12-24(28)25(17-23)35(33,34)31(19-22-9-5-2-6-10-22)20-26(32)30-15-13-29(14-16-30)18-21-7-3-1-4-8-21/h1-12,17H,13-16,18-20H2.
What are the key properties of N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide?
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 532.49 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 124538000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).