4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide

C26H28N4O4S — CID 78357761

IUPAC4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIInChI=1S/C19H20N4O.C7H8O3S/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);2-5H,1H3,(H,8,9,10)/t14-;/m1./s1
InChIKeyLCPFHXWLJMNKNC-PFEQFJNWSA-N
MW492.60 g/mol
LogP3.83
Rot. Bonds4

About 4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide

4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide (PubChem CID 78357761) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
PubChem CID78357761
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChIInChI=1S/C19H20N4O.C7H8O3S/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);2-5H,1H3,(H,8,9,10)/t14-;/m1./s1
InChIKeyLCPFHXWLJMNKNC-PFEQFJNWSA-N
XLogP3.83
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Niraparib
CID 24958200
2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide
CID 24958198
MK 4827
CID 44550597
Niraparib tosylate monohydrate
CID 74763937
c-Niraparib
CID 124081212
(R)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide
CID 24958199
2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-indazole-7-carboxamide
CID 44549376
2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2H-indazole-7-carboxamide
CID 44549377
2-(4-(piperidin-4-yl)phenyl)-2H-indazole-7-carboxamide
CID 44549379
2-(4-(piperidin-1-ylmethyl)phenyl)-2H-indazole-7-carboxamide
CID 44549649
2-{4-[(4-Methylpiperazin-1-yl)methyl]phenyl}-2H-indazole-7-carboxamide
CID 44549651
2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-carboxamide
CID 44549775

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide?
The IUPAC name of 4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide (CID 78357761) is 4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide is Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide?
The InChIKey is LCPFHXWLJMNKNC-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H20N4O.C7H8O3S/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);2-5H,1H3,(H,8,9,10)/t14-;/m1./s1.
What are the key properties of 4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide?
4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide is sourced from PubChem (CID 78357761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).