N-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide

C22H28Cl2N4O2S — CID 59648255

IUPACN-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc2c(c1)c(N(CC)CC)nn2Cc1c(Cl)cccc1Cl
InChIInChI=1S/C22H28Cl2N4O2S/c1-5-15(4)26-31(29,30)16-11-12-21-17(13-16)22(27(6-2)7-3)25-28(21)14-18-19(23)9-8-10-20(18)24/h8-13,15,26H,5-7,14H2,1-4H3
InChIKeyYJSFMVUYFIYKIY-UHFFFAOYSA-N
MW483.47 g/mol
LogP5.31
Rot. Bonds9

About N-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide

N-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide (PubChem CID 59648255) has the molecular formula C22H28Cl2N4O2S and a molecular weight of 483.47 g/mol. Its IUPAC name is N-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide
PubChem CID59648255
Molecular FormulaC22H28Cl2N4O2S
Molecular Weight483.47 g/mol
Exact Mass482.13
IUPAC NameN-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc2c(c1)c(N(CC)CC)nn2Cc1c(Cl)cccc1Cl
InChIInChI=1S/C22H28Cl2N4O2S/c1-5-15(4)26-31(29,30)16-11-12-21-17(13-16)22(27(6-2)7-3)25-28(21)14-18-19(23)9-8-10-20(18)24/h8-13,15,26H,5-7,14H2,1-4H3
InChIKeyYJSFMVUYFIYKIY-UHFFFAOYSA-N
XLogP5.31
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide?
The IUPAC name of N-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide (CID 59648255) is N-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide.
What is the SMILES notation for N-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide?
The canonical SMILES for N-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide is CCC(C)NS(=O)(=O)c1ccc2c(c1)c(N(CC)CC)nn2Cc1c(Cl)cccc1Cl.
What is the InChIKey of N-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide?
The InChIKey is YJSFMVUYFIYKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O2S/c1-5-15(4)26-31(29,30)16-11-12-21-17(13-16)22(27(6-2)7-3)25-28(21)14-18-19(23)9-8-10-20(18)24/h8-13,15,26H,5-7,14H2,1-4H3.
What are the key properties of N-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide?
N-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide has a molecular weight of 483.47 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-[(2,6-dichlorophenyl)methyl]-3-(diethylamino)indazole-5-sulfonamide is sourced from PubChem (CID 59648255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).