N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid

C21H25N5O5S — CID 86758801

IUPACN-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid
SMILESNCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)CC1.O=CO
InChIInChI=1S/C20H23N5O3S.CH2O2/c21-13-14-9-11-25(12-10-14)29(27,28)16-7-5-15(6-8-16)22-20(26)19-17-3-1-2-4-18(17)23-24-19;2-1-3/h1-8,14H,9-13,21H2,(H,22,26)(H,23,24);1H,(H,2,3)
InChIKeyVRESRJBHFSWMIM-UHFFFAOYSA-N
MW459.53 g/mol
LogP1.88
Rot. Bonds5

About N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid

N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid (PubChem CID 86758801) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid
PubChem CID86758801
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC NameN-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid
SMILESNCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)CC1.O=CO
InChIInChI=1S/C20H23N5O3S.CH2O2/c21-13-14-9-11-25(12-10-14)29(27,28)16-7-5-15(6-8-16)22-20(26)19-17-3-1-2-4-18(17)23-24-19;2-1-3/h1-8,14H,9-13,21H2,(H,22,26)(H,23,24);1H,(H,2,3)
InChIKeyVRESRJBHFSWMIM-UHFFFAOYSA-N
XLogP1.88
TPSA158.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide
CID 70167625
tert-butyl N-[[1-[4-(1H-indazole-3-carbonylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 70000692
N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1H-indazole-3-carbohydrazide
CID 26876723
N-[(1-methylpiperidin-4-yl)methyl]-1H-indazole-3-carboxamide
CID 18695627
N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide
CID 42477807
N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1H-indazole-3-carboxamide
CID 17471128
1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea
CID 18678572
N-(2-amino-1-cyclopentylethyl)-1H-indazole-3-carboxamide
CID 106737709
4-oxo-N-(4-sulfamoylphenyl)-3H-phthalazine-1-carboxamide
CID 2103773
N-[(4-sulfamoylphenyl)methyl]-1H-indazole-3-carboxamide
CID 16866372
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-indazole-3-carboxamide
CID 60598271
butyl 4-(1H-indazole-3-carbonylamino)benzoate
CID 16866357

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid?
The IUPAC name of N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid (CID 86758801) is N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid.
What is the SMILES notation for N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid?
The canonical SMILES for N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid is NCC1CCN(S(=O)(=O)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)CC1.O=CO.
What is the InChIKey of N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid?
The InChIKey is VRESRJBHFSWMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S.CH2O2/c21-13-14-9-11-25(12-10-14)29(27,28)16-7-5-15(6-8-16)22-20(26)19-17-3-1-2-4-18(17)23-24-19;2-1-3/h1-8,14H,9-13,21H2,(H,22,26)(H,23,24);1H,(H,2,3).
What are the key properties of N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid?
N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid has a molecular weight of 459.53 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carboxamide;formic acid is sourced from PubChem (CID 86758801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).