4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate

C26H31ClN2O4S2 — CID 140870631

IUPAC4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate
SMILESCC(C)(C)n1ncc(SCc2ccc(CCCCOS(=O)(=O)Cc3ccccc3)cc2)c(Cl)c1=O
InChIInChI=1S/C26H31ClN2O4S2/c1-26(2,3)29-25(30)24(27)23(17-28-29)34-18-21-14-12-20(13-15-21)9-7-8-16-33-35(31,32)19-22-10-5-4-6-11-22/h4-6,10-15,17H,7-9,16,18-19H2,1-3H3
InChIKeyVMNRWPJIMBRXKS-UHFFFAOYSA-N
MW535.13 g/mol
LogP5.81
Rot. Bonds11

About 4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate

4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate (PubChem CID 140870631) has the molecular formula C26H31ClN2O4S2 and a molecular weight of 535.13 g/mol. Its IUPAC name is 4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate.

Molecular Properties

Compound Name4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate
PubChem CID140870631
Molecular FormulaC26H31ClN2O4S2
Molecular Weight535.13 g/mol
Exact Mass534.14
IUPAC Name4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate
SMILESCC(C)(C)n1ncc(SCc2ccc(CCCCOS(=O)(=O)Cc3ccccc3)cc2)c(Cl)c1=O
InChIInChI=1S/C26H31ClN2O4S2/c1-26(2,3)29-25(30)24(27)23(17-28-29)34-18-21-14-12-20(13-15-21)9-7-8-16-33-35(31,32)19-22-10-5-4-6-11-22/h4-6,10-15,17H,7-9,16,18-19H2,1-3H3
InChIKeyVMNRWPJIMBRXKS-UHFFFAOYSA-N
XLogP5.81
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.13
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one
CID 13469257
2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one
CID 22358119
4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide
CID 168873537
4-[4-(bromomethyl)phenyl]butoxy-tert-butyl-dimethylsilane;2-tert-butyl-4,5-dichloropyridazin-3-one;5-[[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]methylsulfanyl]-4-chloro-2-methylpyridazin-3-one
CID 159484819
2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane
CID 159544953
2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 19807199
2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one
CID 22358176
2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
CID 22358137
tripotassium;2-tert-butyl-4-chloro-5-[[4-(4-fluorobutyl)phenyl]methoxy]pyridazin-3-one;4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]butyl 4-methylbenzenesulfonate;hydride;potassiopotassium;fluoride
CID 158630460
2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one
CID 15260477
2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one
CID 22358088
7-hydroxyheptyl phenylmethanesulfonate
CID 178179287

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate?
The IUPAC name of 4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate (CID 140870631) is 4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate.
What is the SMILES notation for 4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate?
The canonical SMILES for 4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate is CC(C)(C)n1ncc(SCc2ccc(CCCCOS(=O)(=O)Cc3ccccc3)cc2)c(Cl)c1=O.
What is the InChIKey of 4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate?
The InChIKey is VMNRWPJIMBRXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4S2/c1-26(2,3)29-25(30)24(27)23(17-28-29)34-18-21-14-12-20(13-15-21)9-7-8-16-33-35(31,32)19-22-10-5-4-6-11-22/h4-6,10-15,17H,7-9,16,18-19H2,1-3H3.
What are the key properties of 4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate?
4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate has a molecular weight of 535.13 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate is sourced from PubChem (CID 140870631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).