4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide

C22H17ClN4O3S — CID 155549078

IUPAC4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
SMILESCN1C(=O)c2cc(-c3cnn(C)c3)cc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23
InChIInChI=1S/C22H17ClN4O3S/c1-26-12-14(11-24-26)13-9-17-19(25-31(29,30)16-5-3-15(23)4-6-16)7-8-20-21(17)18(10-13)22(28)27(20)2/h3-12,25H,1-2H3
InChIKeyCASKHXGZMPPHDC-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.28
Rot. Bonds4

About 4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide

4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide (PubChem CID 155549078) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
PubChem CID155549078
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC Name4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
SMILESCN1C(=O)c2cc(-c3cnn(C)c3)cc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23
InChIInChI=1S/C22H17ClN4O3S/c1-26-12-14(11-24-26)13-9-17-19(25-31(29,30)16-5-3-15(23)4-6-16)7-8-20-21(17)18(10-13)22(28)27(20)2/h3-12,25H,1-2H3
InChIKeyCASKHXGZMPPHDC-UHFFFAOYSA-N
XLogP4.28
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
CID 155530564
4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155536900
4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide
CID 155550228
US10023592, Example 45
CID 118021441
US11787780, Example 305
CID 167337402
2,4-dichloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155517727
4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-fluorobenzenesulfonamide
CID 155562141
2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
CID 177376974
US12581252, Example I-1398
CID 176619270
US12581252, Example I-1535
CID 176619489
N-[2-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]phenyl]-1-methylpyrazole-4-sulfonamide
CID 171097872
N-{[1-(4-chlorobenzoyl)-2,3-dihydro-1H-indol-6-yl]methyl}-1-(difluoromethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 53102529

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide (CID 155549078) is 4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide is CN1C(=O)c2cc(-c3cnn(C)c3)cc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23.
What is the InChIKey of 4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide?
The InChIKey is CASKHXGZMPPHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-26-12-14(11-24-26)13-9-17-19(25-31(29,30)16-5-3-15(23)4-6-16)7-8-20-21(17)18(10-13)22(28)27(20)2/h3-12,25H,1-2H3.
What are the key properties of 4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide?
4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide has a molecular weight of 452.92 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide is sourced from PubChem (CID 155549078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).