N-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide

C34H40B2N4O3S — CID 174069254

IUPACN-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCCn1cc2c(S(=O)(=O)N(B(C)Cc3ccccc3)B(C)Cc3ccccc3)cc(NC(=O)CC3=CCCC=C3C)cc2n1
InChIInChI=1S/C34H40B2N4O3S/c1-5-39-25-31-32(38-39)21-30(37-34(41)20-29-19-13-12-14-26(29)2)22-33(31)44(42,43)40(35(3)23-27-15-8-6-9-16-27)36(4)24-28-17-10-7-11-18-28/h6-11,14-19,21-22,25H,5,12-13,20,23-24H2,1-4H3,(H,37,41)
InChIKeyCZBVOVMJTNPWEC-UHFFFAOYSA-N
MW606.41 g/mol
LogP6.85
Rot. Bonds12

About N-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide

N-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 174069254) has the molecular formula C34H40B2N4O3S and a molecular weight of 606.41 g/mol. Its IUPAC name is N-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide
PubChem CID174069254
Molecular FormulaC34H40B2N4O3S
Molecular Weight606.41 g/mol
Exact Mass606.30
IUPAC NameN-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCCn1cc2c(S(=O)(=O)N(B(C)Cc3ccccc3)B(C)Cc3ccccc3)cc(NC(=O)CC3=CCCC=C3C)cc2n1
InChIInChI=1S/C34H40B2N4O3S/c1-5-39-25-31-32(38-39)21-30(37-34(41)20-29-19-13-12-14-26(29)2)22-33(31)44(42,43)40(35(3)23-27-15-8-6-9-16-27)36(4)24-28-17-10-7-11-18-28/h6-11,14-19,21-22,25H,5,12-13,20,23-24H2,1-4H3,(H,37,41)
InChIKeyCZBVOVMJTNPWEC-UHFFFAOYSA-N
XLogP6.85
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.41
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[(4-methylphenyl)methyl]indazol-6-yl]-2-(2-chlorophenyl)acetamide
CID 156744532
N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indazol-6-yl]-2-(2-chlorophenyl)acetamide
CID 156744545
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-2-(1-ethylpyrazol-4-yl)acetamide
CID 99788498
2-[benzyl(ethyl)amino]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 8541301
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 27830071
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-phenylacetamide
CID 7689071
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56511573
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 30837665
N,N-dibenzyl-1-ethyl-4-fluoropyrazole-3-sulfonamide
CID 146570707
2-(4-chlorophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 7689008
N-(1-benzylpyrazol-4-yl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 60552677
2-[[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]amino]-N-methylacetamide
CID 8771644

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of N-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide (CID 174069254) is N-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for N-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for N-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide is CCn1cc2c(S(=O)(=O)N(B(C)Cc3ccccc3)B(C)Cc3ccccc3)cc(NC(=O)CC3=CCCC=C3C)cc2n1.
What is the InChIKey of N-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is CZBVOVMJTNPWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40B2N4O3S/c1-5-39-25-31-32(38-39)21-30(37-34(41)20-29-19-13-12-14-26(29)2)22-33(31)44(42,43)40(35(3)23-27-15-8-6-9-16-27)36(4)24-28-17-10-7-11-18-28/h6-11,14-19,21-22,25H,5,12-13,20,23-24H2,1-4H3,(H,37,41).
What are the key properties of N-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide?
N-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 606.41 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis[benzyl(methyl)boranyl]sulfamoyl]-2-ethylindazol-6-yl]-2-(6-methylcyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 174069254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).