(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate

C30H30ClN5O4S — CID 54166188

IUPAC(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate
SMILESCc1ccc(OS(=O)c2ccc(OC(C)C(=O)Nc3ccc(CCCc4nnc5c(Cl)c(C)[nH]n45)cc3)cc2)cc1
InChIInChI=1S/C30H30ClN5O4S/c1-19-7-13-25(14-8-19)40-41(38)26-17-15-24(16-18-26)39-21(3)30(37)32-23-11-9-22(10-12-23)5-4-6-27-33-34-29-28(31)20(2)35-36(27)29/h7-18,21,35H,4-6H2,1-3H3,(H,32,37)
InChIKeyAXXJRLPCGWZSIJ-UHFFFAOYSA-N
MW592.12 g/mol
LogP6.01
Rot. Bonds11

About (4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate

(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate (PubChem CID 54166188) has the molecular formula C30H30ClN5O4S and a molecular weight of 592.12 g/mol. Its IUPAC name is (4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate
PubChem CID54166188
Molecular FormulaC30H30ClN5O4S
Molecular Weight592.12 g/mol
Exact Mass591.17
IUPAC Name(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate
SMILESCc1ccc(OS(=O)c2ccc(OC(C)C(=O)Nc3ccc(CCCc4nnc5c(Cl)c(C)[nH]n45)cc3)cc2)cc1
InChIInChI=1S/C30H30ClN5O4S/c1-19-7-13-25(14-8-19)40-41(38)26-17-15-24(16-18-26)39-21(3)30(37)32-23-11-9-22(10-12-23)5-4-6-27-33-34-29-28(31)20(2)35-36(27)29/h7-18,21,35H,4-6H2,1-3H3,(H,32,37)
InChIKeyAXXJRLPCGWZSIJ-UHFFFAOYSA-N
XLogP6.01
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.12
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate with MolForge

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Related Compounds

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CID 4944300
(2S)-N-(4-butoxyphenyl)-2-(4-methylphenoxy)propanamide
CID 8757338
(2R)-2-(4-methylphenoxy)-N-[4-(propanoylamino)phenyl]propanamide
CID 42427542
(2R)-2-(4-bromophenoxy)-N-(4-butylphenyl)propanamide
CID 94842128
2-(4-chlorophenoxy)-N-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide
CID 17359055
N-(4-acetamidophenyl)-2-(4-ethylphenoxy)propanamide
CID 4953258
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
N-(4-propan-2-ylphenyl)-2-(4-propylphenoxy)propanamide
CID 53266150
N-(4-methylphenyl)-2-phenoxypropanamide
CID 4639701
(2S)-2-(4-chlorophenoxy)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 92534595
2-(4-chlorophenoxy)-N-[4-(3-phenylpropoxy)phenyl]propanamide
CID 17130174

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate?
The IUPAC name of (4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate (CID 54166188) is (4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate.
What is the SMILES notation for (4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate?
The canonical SMILES for (4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate is Cc1ccc(OS(=O)c2ccc(OC(C)C(=O)Nc3ccc(CCCc4nnc5c(Cl)c(C)[nH]n45)cc3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate?
The InChIKey is AXXJRLPCGWZSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O4S/c1-19-7-13-25(14-8-19)40-41(38)26-17-15-24(16-18-26)39-21(3)30(37)32-23-11-9-22(10-12-23)5-4-6-27-33-34-29-28(31)20(2)35-36(27)29/h7-18,21,35H,4-6H2,1-3H3,(H,32,37).
What are the key properties of (4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate?
(4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate has a molecular weight of 592.12 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[1-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxopropan-2-yl]oxybenzenesulfinate is sourced from PubChem (CID 54166188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).