N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide

C25H27Cl2N3O3S — CID 164861852

IUPACN-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide
SMILESCN1CCN(CC(c2ccc(ONS(=O)(=O)c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H27Cl2N3O3S/c1-29-13-15-30(16-14-29)18-23(20-9-12-24(26)25(27)17-20)19-7-10-21(11-8-19)33-28-34(31,32)22-5-3-2-4-6-22/h2-12,17,23,28H,13-16,18H2,1H3
InChIKeyBMNAPQHZPKBEJA-UHFFFAOYSA-N
MW520.48 g/mol
LogP4.64
Rot. Bonds8

About N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide

N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide (PubChem CID 164861852) has the molecular formula C25H27Cl2N3O3S and a molecular weight of 520.48 g/mol. Its IUPAC name is N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide
PubChem CID164861852
Molecular FormulaC25H27Cl2N3O3S
Molecular Weight520.48 g/mol
Exact Mass519.12
IUPAC NameN-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide
SMILESCN1CCN(CC(c2ccc(ONS(=O)(=O)c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H27Cl2N3O3S/c1-29-13-15-30(16-14-29)18-23(20-9-12-24(26)25(27)17-20)19-7-10-21(11-8-19)33-28-34(31,32)22-5-3-2-4-6-22/h2-12,17,23,28H,13-16,18H2,1H3
InChIKeyBMNAPQHZPKBEJA-UHFFFAOYSA-N
XLogP4.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 171593328
N-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862320
N-[4-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]phenoxy]benzenesulfonamide
CID 164861964
N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
CID 171593445
N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578232
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 8670105
N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide
CID 164861909
N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
CID 171593499
N-[(2R)-2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
CID 45275234
N,N-dimethyl-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 143114177
N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862395
N-[1-(3,4-dichlorophenyl)-2-[methyl(pentyl)amino]ethyl]benzenesulfonamide
CID 171593382

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide?
The IUPAC name of N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide (CID 164861852) is N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide.
What is the SMILES notation for N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide?
The canonical SMILES for N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide is CN1CCN(CC(c2ccc(ONS(=O)(=O)c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide?
The InChIKey is BMNAPQHZPKBEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3S/c1-29-13-15-30(16-14-29)18-23(20-9-12-24(26)25(27)17-20)19-7-10-21(11-8-19)33-28-34(31,32)22-5-3-2-4-6-22/h2-12,17,23,28H,13-16,18H2,1H3.
What are the key properties of N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide?
N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide has a molecular weight of 520.48 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 164861852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).