N-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide

C30H32N8O4S2 — CID 155204593

IUPACN-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide
SMILESCCCCCN(C)S(=O)(=O)c1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(S(=O)NC(C)=O)cc5)nn4)c3)nn2)cc1
InChIInChI=1S/C30H32N8O4S2/c1-4-5-6-18-36(3)44(41,42)28-16-12-26(13-17-28)38-21-30(32-35-38)24-9-7-8-23(19-24)29-20-37(34-31-29)25-10-14-27(15-11-25)43(40)33-22(2)39/h7-17,19-21H,4-6,18H2,1-3H3,(H,33,39)
InChIKeySSPIIEBVRAPEIW-UHFFFAOYSA-N
MW632.77 g/mol
LogP4.15
Rot. Bonds12

About N-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide

N-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide (PubChem CID 155204593) has the molecular formula C30H32N8O4S2 and a molecular weight of 632.77 g/mol. Its IUPAC name is N-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide.

Molecular Properties

Compound NameN-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide
PubChem CID155204593
Molecular FormulaC30H32N8O4S2
Molecular Weight632.77 g/mol
Exact Mass632.20
IUPAC NameN-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide
SMILESCCCCCN(C)S(=O)(=O)c1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(S(=O)NC(C)=O)cc5)nn4)c3)nn2)cc1
InChIInChI=1S/C30H32N8O4S2/c1-4-5-6-18-36(3)44(41,42)28-16-12-26(13-17-28)38-21-30(32-35-38)24-9-7-8-23(19-24)29-20-37(34-31-29)25-10-14-27(15-11-25)43(40)33-22(2)39/h7-17,19-21H,4-6,18H2,1-3H3,(H,33,39)
InChIKeySSPIIEBVRAPEIW-UHFFFAOYSA-N
XLogP4.15
TPSA144.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.77
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 44577800
4-(4-(4-fluoro-3-methylphenyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 44577574
4-(4-p-tolyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 44577801
4-(4-m-tolyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 44577802
4-{1-[4-(aminosulfonyl)phenyl]-1H-1,2,3-triazol-4-yl}benzenesulfonamide
CID 44577803
4-[4-(4-Pentylphenyl)triazol-1-yl]benzenesulfonamide
CID 118711613
(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2123428
N-(2-phenylethyl)-4-(4-phenyltriazol-1-yl)benzenesulfonamide
CID 73350882
2-[[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide
CID 71547432
3-(diethylamino)-N-[4-[4-[3-[1-[4-[3-(diethylamino)propanoylamino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]propanamide
CID 155529460
N-[4-[4-[3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 172439173
N-[4-[4-[3-[4-(4-fluorophenyl)triazol-1-yl]propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 172445819

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide?
The IUPAC name of N-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide (CID 155204593) is N-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide.
What is the SMILES notation for N-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide?
The canonical SMILES for N-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide is CCCCCN(C)S(=O)(=O)c1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(S(=O)NC(C)=O)cc5)nn4)c3)nn2)cc1.
What is the InChIKey of N-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide?
The InChIKey is SSPIIEBVRAPEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O4S2/c1-4-5-6-18-36(3)44(41,42)28-16-12-26(13-17-28)38-21-30(32-35-38)24-9-7-8-23(19-24)29-20-37(34-31-29)25-10-14-27(15-11-25)43(40)33-22(2)39/h7-17,19-21H,4-6,18H2,1-3H3,(H,33,39).
What are the key properties of N-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide?
N-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide has a molecular weight of 632.77 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-[1-[4-[methyl(pentyl)sulfamoyl]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]sulfinylacetamide is sourced from PubChem (CID 155204593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).