N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide

C27H29Cl2N3O3S — CID 42699545

IUPACN-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide
SMILESO=C(CCN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H29Cl2N3O3S/c28-24-11-12-25(29)26(19-24)36(34,35)32(21-23-9-5-2-6-10-23)14-13-27(33)31-17-15-30(16-18-31)20-22-7-3-1-4-8-22/h1-12,19H,13-18,20-21H2
InChIKeyRCURGPSLRPVDMY-UHFFFAOYSA-N
MW546.52 g/mol
LogP4.92
Rot. Bonds9

About N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide

N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 42699545) has the molecular formula C27H29Cl2N3O3S and a molecular weight of 546.52 g/mol. Its IUPAC name is N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide
PubChem CID42699545
Molecular FormulaC27H29Cl2N3O3S
Molecular Weight546.52 g/mol
Exact Mass545.13
IUPAC NameN-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide
SMILESO=C(CCN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H29Cl2N3O3S/c28-24-11-12-25(29)26(19-24)36(34,35)32(21-23-9-5-2-6-10-23)14-13-27(33)31-17-15-30(16-18-31)20-22-7-3-1-4-8-22/h1-12,19H,13-18,20-21H2
InChIKeyRCURGPSLRPVDMY-UHFFFAOYSA-N
XLogP4.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide
CID 124538000
N-benzyl-2,5-dichloro-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 126396011
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149
ethyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]piperazine-1-carboxylate
CID 126018420
5-chloro-2-methoxy-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319242
N-benzyl-2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]acetamide
CID 126012482
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide
CID 3354978
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056534
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-cyclopentylacetamide
CID 988036
N-[(3-chlorophenyl)methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319307
N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide
CID 100791664

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide (CID 42699545) is N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide is O=C(CCN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide?
The InChIKey is RCURGPSLRPVDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3S/c28-24-11-12-25(29)26(19-24)36(34,35)32(21-23-9-5-2-6-10-23)14-13-27(33)31-17-15-30(16-18-31)20-22-7-3-1-4-8-22/h1-12,19H,13-18,20-21H2.
What are the key properties of N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide?
N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 546.52 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 42699545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).