N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide

C29H24N4O4S — CID 155523212

IUPACN-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(Cc5ccccc5)c4)cc13)C(=O)N2C
InChIInChI=1S/C29H24N4O4S/c1-32-25-13-12-24(31-38(35,36)27-11-7-6-10-26(27)37-2)22-14-20(15-23(28(22)25)29(32)34)21-16-30-33(18-21)17-19-8-4-3-5-9-19/h3-16,18,31H,17H2,1-2H3
InChIKeyRAMMYPKELHBDSA-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.15
Rot. Bonds7

About N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide

N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide (PubChem CID 155523212) has the molecular formula C29H24N4O4S and a molecular weight of 524.60 g/mol. Its IUPAC name is N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
PubChem CID155523212
Molecular FormulaC29H24N4O4S
Molecular Weight524.60 g/mol
Exact Mass524.15
IUPAC NameN-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(Cc5ccccc5)c4)cc13)C(=O)N2C
InChIInChI=1S/C29H24N4O4S/c1-32-25-13-12-24(31-38(35,36)27-11-7-6-10-26(27)37-2)22-14-20(15-23(28(22)25)29(32)34)21-16-30-33(18-21)17-19-8-4-3-5-9-19/h3-16,18,31H,17H2,1-2H3
InChIKeyRAMMYPKELHBDSA-UHFFFAOYSA-N
XLogP5.15
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide (CID 155523212) is N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(Cc5ccccc5)c4)cc13)C(=O)N2C.
What is the InChIKey of N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?
The InChIKey is RAMMYPKELHBDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S/c1-32-25-13-12-24(31-38(35,36)27-11-7-6-10-26(27)37-2)22-14-20(15-23(28(22)25)29(32)34)21-16-30-33(18-21)17-19-8-4-3-5-9-19/h3-16,18,31H,17H2,1-2H3.
What are the key properties of N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?
N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide has a molecular weight of 524.60 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 155523212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).