N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide

C22H24N4O3S — CID 167832098

IUPACN-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(CC5CCCCC5)[nH]n4)ccc1c23
InChIInChI=1S/C22H24N4O3S/c1-26-18-10-11-19(16-8-5-9-17(21(16)18)22(26)27)30(28,29)25-20-13-15(23-24-20)12-14-6-3-2-4-7-14/h5,8-11,13-14H,2-4,6-7,12H2,1H3,(H2,23,24,25)
InChIKeyWMVODRAFMKOEMV-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.08
Rot. Bonds5

About N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide

N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide (PubChem CID 167832098) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound NameN-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide
PubChem CID167832098
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(CC5CCCCC5)[nH]n4)ccc1c23
InChIInChI=1S/C22H24N4O3S/c1-26-18-10-11-19(16-8-5-9-17(21(16)18)22(26)27)30(28,29)25-20-13-15(23-24-20)12-14-6-3-2-4-7-14/h5,8-11,13-14H,2-4,6-7,12H2,1H3,(H2,23,24,25)
InChIKeyWMVODRAFMKOEMV-UHFFFAOYSA-N
XLogP4.08
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide?
The IUPAC name of N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide (CID 167832098) is N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide.
What is the SMILES notation for N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide?
The canonical SMILES for N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide is CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(CC5CCCCC5)[nH]n4)ccc1c23.
What is the InChIKey of N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide?
The InChIKey is WMVODRAFMKOEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-26-18-10-11-19(16-8-5-9-17(21(16)18)22(26)27)30(28,29)25-20-13-15(23-24-20)12-14-6-3-2-4-7-14/h5,8-11,13-14H,2-4,6-7,12H2,1H3,(H2,23,24,25).
What are the key properties of N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide?
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide has a molecular weight of 424.53 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 167832098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).