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

C26H28Cl3N3O3S — CID 170795108

IUPAC4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCCNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H28Cl3N3O3S/c1-31-11-13-32(14-12-31)18-21-16-19(20-2-8-24(28)25(29)17-20)3-9-26(21)35-15-10-30-36(33,34)23-6-4-22(27)5-7-23/h2-9,16-17,30H,10-15,18H2,1H3
InChIKeyOVKVOKHQHVRQGL-UHFFFAOYSA-N
MW568.95 g/mol
LogP5.42
Rot. Bonds9

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

4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide (PubChem CID 170795108) has the molecular formula C26H28Cl3N3O3S and a molecular weight of 568.95 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide
PubChem CID170795108
Molecular FormulaC26H28Cl3N3O3S
Molecular Weight568.95 g/mol
Exact Mass567.09
IUPAC Name4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCCNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H28Cl3N3O3S/c1-31-11-13-32(14-12-31)18-21-16-19(20-2-8-24(28)25(29)17-20)3-9-26(21)35-15-10-30-36(33,34)23-6-4-22(27)5-7-23/h2-9,16-17,30H,10-15,18H2,1H3
InChIKeyOVKVOKHQHVRQGL-UHFFFAOYSA-N
XLogP5.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.95
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide with MolForge

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Related Compounds

US20230391714, Nucc-0201708
CID 170795098
US20230391714, Nucc-0201976
CID 170795109
US20230391714, Nucc-0201977
CID 170795110
US20230391714, Nucc-0201974
CID 170795107
US20230391714, Nucc-0201986
CID 170795119
US20230391714, Nucc-0201987
CID 170795120
US20230391714, Nucc-0201996
CID 170795131
N-[(1R)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164861950
N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862130
N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862158
N-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862254
N-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862320

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide (CID 170795108) is 4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide is CN1CCN(Cc2cc(-c3ccc(Cl)c(Cl)c3)ccc2OCCNS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide?
The InChIKey is OVKVOKHQHVRQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl3N3O3S/c1-31-11-13-32(14-12-31)18-21-16-19(20-2-8-24(28)25(29)17-20)3-9-26(21)35-15-10-30-36(33,34)23-6-4-22(27)5-7-23/h2-9,16-17,30H,10-15,18H2,1H3.
What are the key properties of 4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide?
4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide has a molecular weight of 568.95 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 170795108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).