2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate

C37H35N5O9S3 — CID 161105900

IUPAC2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc3n[nH]c(S(=O)(=O)c4ccccc4)c3c2)cc1.NCCOc1ccc2n[nH]c(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C22H20N2O6S2.C15H15N3O3S/c1-16-7-10-19(11-8-16)32(27,28)30-14-13-29-17-9-12-21-20(15-17)22(24-23-21)31(25,26)18-5-3-2-4-6-18;16-8-9-21-11-6-7-14-13(10-11)15(18-17-14)22(19,20)12-4-2-1-3-5-12/h2-12,15H,13-14H2,1H3,(H,23,24);1-7,10H,8-9,16H2,(H,17,18)
InChIKeyUJAWDUZXZYCVTE-UHFFFAOYSA-N
MW789.91 g/mol
LogP5.22
Rot. Bonds13

About 2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate

2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate (PubChem CID 161105900) has the molecular formula C37H35N5O9S3 and a molecular weight of 789.91 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate
PubChem CID161105900
Molecular FormulaC37H35N5O9S3
Molecular Weight789.91 g/mol
Exact Mass789.16
IUPAC Name2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc3n[nH]c(S(=O)(=O)c4ccccc4)c3c2)cc1.NCCOc1ccc2n[nH]c(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C22H20N2O6S2.C15H15N3O3S/c1-16-7-10-19(11-8-16)32(27,28)30-14-13-29-17-9-12-21-20(15-17)22(24-23-21)31(25,26)18-5-3-2-4-6-18;16-8-9-21-11-6-7-14-13(10-11)15(18-17-14)22(19,20)12-4-2-1-3-5-12/h2-12,15H,13-14H2,1H3,(H,23,24);1-7,10H,8-9,16H2,(H,17,18)
InChIKeyUJAWDUZXZYCVTE-UHFFFAOYSA-N
XLogP5.22
TPSA213.49 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.91
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate (CID 161105900) is 2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc3n[nH]c(S(=O)(=O)c4ccccc4)c3c2)cc1.NCCOc1ccc2n[nH]c(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of 2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is UJAWDUZXZYCVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S2.C15H15N3O3S/c1-16-7-10-19(11-8-16)32(27,28)30-14-13-29-17-9-12-21-20(15-17)22(24-23-21)31(25,26)18-5-3-2-4-6-18;16-8-9-21-11-6-7-14-13(10-11)15(18-17-14)22(19,20)12-4-2-1-3-5-12/h2-12,15H,13-14H2,1H3,(H,23,24);1-7,10H,8-9,16H2,(H,17,18).
What are the key properties of 2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate?
2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 789.91 g/mol, XLogP of 5.22, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 161105900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).