N-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide

C40H32Cl2N6O5S2 — CID 158259162

IUPACN-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2n[nH]c3cc(Cl)c(-c4ccccc4)cc23)cc1.O=S(=O)(Cc1ccccc1)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIInChI=1S/C20H16ClN3O3S.C20H16ClN3O2S/c1-27-14-7-9-15(10-8-14)28(25,26)24-20-17-11-16(13-5-3-2-4-6-13)18(21)12-19(17)22-23-20;21-18-12-19-17(11-16(18)15-9-5-2-6-10-15)20(23-22-19)24-27(25,26)13-14-7-3-1-4-8-14/h2-12H,1H3,(H2,22,23,24);1-12H,13H2,(H2,22,23,24)
InChIKeyGHQVNXPXJLMXCU-UHFFFAOYSA-N
MW811.77 g/mol
LogP9.52
Rot. Bonds10

About N-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide

N-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide (PubChem CID 158259162) has the molecular formula C40H32Cl2N6O5S2 and a molecular weight of 811.77 g/mol. Its IUPAC name is N-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide
PubChem CID158259162
Molecular FormulaC40H32Cl2N6O5S2
Molecular Weight811.77 g/mol
Exact Mass810.13
IUPAC NameN-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2n[nH]c3cc(Cl)c(-c4ccccc4)cc23)cc1.O=S(=O)(Cc1ccccc1)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIInChI=1S/C20H16ClN3O3S.C20H16ClN3O2S/c1-27-14-7-9-15(10-8-14)28(25,26)24-20-17-11-16(13-5-3-2-4-6-13)18(21)12-19(17)22-23-20;21-18-12-19-17(11-16(18)15-9-5-2-6-10-15)20(23-22-19)24-27(25,26)13-14-7-3-1-4-8-14/h2-12H,1H3,(H2,22,23,24);1-12H,13H2,(H2,22,23,24)
InChIKeyGHQVNXPXJLMXCU-UHFFFAOYSA-N
XLogP9.52
TPSA158.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.77
LogP ≤ 59.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide?
The IUPAC name of N-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide (CID 158259162) is N-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide is COc1ccc(S(=O)(=O)Nc2n[nH]c3cc(Cl)c(-c4ccccc4)cc23)cc1.O=S(=O)(Cc1ccccc1)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12.
What is the InChIKey of N-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide?
The InChIKey is GHQVNXPXJLMXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S.C20H16ClN3O2S/c1-27-14-7-9-15(10-8-14)28(25,26)24-20-17-11-16(13-5-3-2-4-6-13)18(21)12-19(17)22-23-20;21-18-12-19-17(11-16(18)15-9-5-2-6-10-15)20(23-22-19)24-27(25,26)13-14-7-3-1-4-8-14/h2-12H,1H3,(H2,22,23,24);1-12H,13H2,(H2,22,23,24).
What are the key properties of N-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide?
N-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide has a molecular weight of 811.77 g/mol, XLogP of 9.52, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-phenyl-1H-indazol-3-yl)-4-methoxybenzenesulfonamide;N-(6-chloro-5-phenyl-1H-indazol-3-yl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 158259162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).