N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C27H24Cl2N4O4S — CID 59634885

IUPACN-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C27H24Cl2N4O4S/c28-21-15-20(26(34)23(29)16-21)17-32-11-13-33(14-12-32)27(35)19-6-8-22(9-7-19)31-38(36,37)24-5-1-3-18-4-2-10-30-25(18)24/h1-10,15-16,31,34H,11-14,17H2
InChIKeyGMPSKBTWZHHEEY-UHFFFAOYSA-N
MW571.49 g/mol
LogP5.01
Rot. Bonds6

About N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59634885) has the molecular formula C27H24Cl2N4O4S and a molecular weight of 571.49 g/mol. Its IUPAC name is N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59634885
Molecular FormulaC27H24Cl2N4O4S
Molecular Weight571.49 g/mol
Exact Mass570.09
IUPAC NameN-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C27H24Cl2N4O4S/c28-21-15-20(26(34)23(29)16-21)17-32-11-13-33(14-12-32)27(35)19-6-8-22(9-7-19)31-38(36,37)24-5-1-3-18-4-2-10-30-25(18)24/h1-10,15-16,31,34H,11-14,17H2
InChIKeyGMPSKBTWZHHEEY-UHFFFAOYSA-N
XLogP5.01
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59634885) is N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1.
What is the InChIKey of N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is GMPSKBTWZHHEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O4S/c28-21-15-20(26(34)23(29)16-21)17-32-11-13-33(14-12-32)27(35)19-6-8-22(9-7-19)31-38(36,37)24-5-1-3-18-4-2-10-30-25(18)24/h1-10,15-16,31,34H,11-14,17H2.
What are the key properties of N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 571.49 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59634885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).