N-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide

C28H40N4O2S — CID 134817805

IUPACN-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide
SMILESCC(C)Cc1ccc2nn(C)cc2c1NS(=O)(=O)c1ccc(CCCCC2CCN(C)CC2)cc1
InChIInChI=1S/C28H40N4O2S/c1-21(2)19-24-11-14-27-26(20-32(4)29-27)28(24)30-35(33,34)25-12-9-22(10-13-25)7-5-6-8-23-15-17-31(3)18-16-23/h9-14,20-21,23,30H,5-8,15-19H2,1-4H3
InChIKeyHAEBJCXYCZWIGA-UHFFFAOYSA-N
MW496.72 g/mol
LogP5.63
Rot. Bonds10

About N-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide

N-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide (PubChem CID 134817805) has the molecular formula C28H40N4O2S and a molecular weight of 496.72 g/mol. Its IUPAC name is N-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide
PubChem CID134817805
Molecular FormulaC28H40N4O2S
Molecular Weight496.72 g/mol
Exact Mass496.29
IUPAC NameN-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide
SMILESCC(C)Cc1ccc2nn(C)cc2c1NS(=O)(=O)c1ccc(CCCCC2CCN(C)CC2)cc1
InChIInChI=1S/C28H40N4O2S/c1-21(2)19-24-11-14-27-26(20-32(4)29-27)28(24)30-35(33,34)25-12-9-22(10-13-25)7-5-6-8-23-15-17-31(3)18-16-23/h9-14,20-21,23,30H,5-8,15-19H2,1-4H3
InChIKeyHAEBJCXYCZWIGA-UHFFFAOYSA-N
XLogP5.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.72
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2s)-1-[[1-(4-Fluorophenyl)indazol-4-Yl]amino]propan-2-Yl]-2,4,6-Trimethyl-Benzenesulfonamide
CID 16666386
1-(naphthalene-1-sulfonyl)-N-(piperidin-4-ylmethyl)-1H-indazol-6-amine
CID 24771185
1-Ethyl-8-(4-Ethylphenyl)-5-Methyl-1,5-Dihydropyrazolo[4,3-C][2,1]benzothiazine 4,4-Dioxide
CID 71578921
1-(Benzenesulfonyl)-4-piperazin-1-ylindazole
CID 9840981
2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide
CID 53317966
N-[(2S)-1-[[1-[3-(cyclopropylamino)phenyl]-6-methylindazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 53323670
N-[(2S)-1-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16049465
2,4,6-trimethyl-N-[(2S)-1-[[1-(4-methylphenyl)indazol-4-yl]amino]propan-2-yl]benzenesulfonamide
CID 16665286
N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]-3-methylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16665533
2,4,6-trimethyl-N-[(2S)-1-[(1-phenylindazol-4-yl)amino]propan-2-yl]benzenesulfonamide
CID 16666472
N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide
CID 24816319
1-[4-(Isopropyl benzenesulfonyl)]-5-(4-methylpiperazin-1-yl-methyl)-1H-indole
CID 25024146

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide?
The IUPAC name of N-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide (CID 134817805) is N-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide.
What is the SMILES notation for N-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide?
The canonical SMILES for N-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide is CC(C)Cc1ccc2nn(C)cc2c1NS(=O)(=O)c1ccc(CCCCC2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide?
The InChIKey is HAEBJCXYCZWIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2S/c1-21(2)19-24-11-14-27-26(20-32(4)29-27)28(24)30-35(33,34)25-12-9-22(10-13-25)7-5-6-8-23-15-17-31(3)18-16-23/h9-14,20-21,23,30H,5-8,15-19H2,1-4H3.
What are the key properties of N-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide?
N-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide has a molecular weight of 496.72 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2-methylpropyl)indazol-4-yl]-4-[4-(1-methylpiperidin-4-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 134817805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).