3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

C19H23BrCl2N4O6S2 — CID 165153365

IUPAC3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN1CCN(CCNS(=O)(=O)c2cc(Cl)cc(NS(=O)(=O)c3cc(Br)cc(Cl)c3O)c2O)CC1
InChIInChI=1S/C19H23BrCl2N4O6S2/c1-25-4-6-26(7-5-25)3-2-23-33(29,30)17-11-13(21)10-15(19(17)28)24-34(31,32)16-9-12(20)8-14(22)18(16)27/h8-11,23-24,27-28H,2-7H2,1H3
InChIKeyOJAXVSKZPGXKBC-UHFFFAOYSA-N
MW618.36 g/mol
LogP2.49
Rot. Bonds8

About 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 165153365) has the molecular formula C19H23BrCl2N4O6S2 and a molecular weight of 618.36 g/mol. Its IUPAC name is 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID165153365
Molecular FormulaC19H23BrCl2N4O6S2
Molecular Weight618.36 g/mol
Exact Mass615.96
IUPAC Name3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN1CCN(CCNS(=O)(=O)c2cc(Cl)cc(NS(=O)(=O)c3cc(Br)cc(Cl)c3O)c2O)CC1
InChIInChI=1S/C19H23BrCl2N4O6S2/c1-25-4-6-26(7-5-25)3-2-23-33(29,30)17-11-13(21)10-15(19(17)28)24-34(31,32)16-9-12(20)8-14(22)18(16)27/h8-11,23-24,27-28H,2-7H2,1H3
InChIKeyOJAXVSKZPGXKBC-UHFFFAOYSA-N
XLogP2.49
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.36
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 165153365) is 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is CN1CCN(CCNS(=O)(=O)c2cc(Cl)cc(NS(=O)(=O)c3cc(Br)cc(Cl)c3O)c2O)CC1.
What is the InChIKey of 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is OJAXVSKZPGXKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrCl2N4O6S2/c1-25-4-6-26(7-5-25)3-2-23-33(29,30)17-11-13(21)10-15(19(17)28)24-34(31,32)16-9-12(20)8-14(22)18(16)27/h8-11,23-24,27-28H,2-7H2,1H3.
What are the key properties of 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 618.36 g/mol, XLogP of 2.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 165153365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).