(2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide

C22H23Cl2N5O6S2 — CID 162727116

IUPAC(2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)n2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H23Cl2N5O6S2/c1-13-3-6-16(28-21(30)14(2)29-22(31)20(24)18(23)12-26-29)11-19(13)37(34,35)27-10-9-15-4-7-17(8-5-15)36(25,32)33/h3-8,11-12,14,27H,9-10H2,1-2H3,(H,28,30)(H2,25,32,33)/t14-/m0/s1
InChIKeyHPWZXMMEIXBHPK-AWEZNQCLSA-N
MW588.50 g/mol
LogP2.23
Rot. Bonds9

About (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide

(2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide (PubChem CID 162727116) has the molecular formula C22H23Cl2N5O6S2 and a molecular weight of 588.50 g/mol. Its IUPAC name is (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide
PubChem CID162727116
Molecular FormulaC22H23Cl2N5O6S2
Molecular Weight588.50 g/mol
Exact Mass587.05
IUPAC Name(2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)n2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H23Cl2N5O6S2/c1-13-3-6-16(28-21(30)14(2)29-22(31)20(24)18(23)12-26-29)11-19(13)37(34,35)27-10-9-15-4-7-17(8-5-15)36(25,32)33/h3-8,11-12,14,27H,9-10H2,1-2H3,(H,28,30)(H2,25,32,33)/t14-/m0/s1
InChIKeyHPWZXMMEIXBHPK-AWEZNQCLSA-N
XLogP2.23
TPSA170.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.50
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-ethyl-3-(2-pyridin-2-ylethylsulfamoyl)phenyl]propanamide
CID 162727151
(2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(1R,2S)-2-phenylcyclopropyl]sulfamoyl]phenyl]propanamide
CID 162727579
(2R)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[(2-phenylcyclopropyl)sulfamoyl]phenyl]propanamide
CID 162727901
(2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[(2-phenylcyclopropyl)sulfamoyl]phenyl]propanamide
CID 162727207
(2R)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(1R,2S)-2-phenylcyclopropyl]sulfamoyl]phenyl]propanamide
CID 162727290
N-(3-chloro-4-methylphenyl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002575
2-(4-chloro-5-methylpyrazol-1-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 19533592
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 9492234
N-[3-[(5-chloro-2-pyridinyl)methylsulfamoyl]-4-methylphenyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide
CID 162728053
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 2106745
3-(3-chloro-4-methylanilino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 109027647
2-[5-(aminomethyl)-4-chloro-6-oxopyridazin-1-yl]-N-[4-methyl-3-(2-pyridin-2-ylethylsulfamoyl)phenyl]acetamide
CID 162727394

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide?
The IUPAC name of (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide (CID 162727116) is (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide?
The canonical SMILES for (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide is Cc1ccc(NC(=O)[C@H](C)n2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide?
The InChIKey is HPWZXMMEIXBHPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23Cl2N5O6S2/c1-13-3-6-16(28-21(30)14(2)29-22(31)20(24)18(23)12-26-29)11-19(13)37(34,35)27-10-9-15-4-7-17(8-5-15)36(25,32)33/h3-8,11-12,14,27H,9-10H2,1-2H3,(H,28,30)(H2,25,32,33)/t14-/m0/s1.
What are the key properties of (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide?
(2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide has a molecular weight of 588.50 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[2-(4-sulfamoylphenyl)ethylsulfamoyl]phenyl]propanamide is sourced from PubChem (CID 162727116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).