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

C26H29Cl2N3O3S — CID 170795107

IUPAC4-chloro-N-[2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)cc3)ccc2OCCNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H29Cl2N3O3S/c1-30-13-15-31(16-14-30)19-22-18-21(20-2-5-23(27)6-3-20)4-11-26(22)34-17-12-29-35(32,33)25-9-7-24(28)8-10-25/h2-11,18,29H,12-17,19H2,1H3
InChIKeyAPEVOTDBEBSURJ-UHFFFAOYSA-N
MW534.51 g/mol
LogP4.77
Rot. Bonds9

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

4-chloro-N-[2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide (PubChem CID 170795107) has the molecular formula C26H29Cl2N3O3S and a molecular weight of 534.51 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide
PubChem CID170795107
Molecular FormulaC26H29Cl2N3O3S
Molecular Weight534.51 g/mol
Exact Mass533.13
IUPAC Name4-chloro-N-[2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide
SMILESCN1CCN(Cc2cc(-c3ccc(Cl)cc3)ccc2OCCNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H29Cl2N3O3S/c1-30-13-15-31(16-14-30)19-22-18-21(20-2-5-23(27)6-3-20)4-11-26(22)34-17-12-29-35(32,33)25-9-7-24(28)8-10-25/h2-11,18,29H,12-17,19H2,1H3
InChIKeyAPEVOTDBEBSURJ-UHFFFAOYSA-N
XLogP4.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide (CID 170795107) is 4-chloro-N-[2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide is CN1CCN(Cc2cc(-c3ccc(Cl)cc3)ccc2OCCNS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-[2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide?
The InChIKey is APEVOTDBEBSURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O3S/c1-30-13-15-31(16-14-30)19-22-18-21(20-2-5-23(27)6-3-20)4-11-26(22)34-17-12-29-35(32,33)25-9-7-24(28)8-10-25/h2-11,18,29H,12-17,19H2,1H3.
What are the key properties of 4-chloro-N-[2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide?
4-chloro-N-[2-[4-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide has a molecular weight of 534.51 g/mol, XLogP of 4.77, 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-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 170795107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).