4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide

C18H25N3O3S — CID 90613986

IUPAC4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
SMILESCOc1c(C)cc(S(=O)(=O)NCCn2ncc3c2CCCC3)cc1C
InChIInChI=1S/C18H25N3O3S/c1-13-10-16(11-14(2)18(13)24-3)25(22,23)20-8-9-21-17-7-5-4-6-15(17)12-19-21/h10-12,20H,4-9H2,1-3H3
InChIKeyFEDKKUCRMOOUAH-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.37
Rot. Bonds6

About 4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide

4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide (PubChem CID 90613986) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
PubChem CID90613986
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
SMILESCOc1c(C)cc(S(=O)(=O)NCCn2ncc3c2CCCC3)cc1C
InChIInChI=1S/C18H25N3O3S/c1-13-10-16(11-14(2)18(13)24-3)25(22,23)20-8-9-21-17-7-5-4-6-15(17)12-19-21/h10-12,20H,4-9H2,1-3H3
InChIKeyFEDKKUCRMOOUAH-UHFFFAOYSA-N
XLogP2.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide (CID 90613986) is 4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide is COc1c(C)cc(S(=O)(=O)NCCn2ncc3c2CCCC3)cc1C.
What is the InChIKey of 4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
The InChIKey is FEDKKUCRMOOUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-13-10-16(11-14(2)18(13)24-3)25(22,23)20-8-9-21-17-7-5-4-6-15(17)12-19-21/h10-12,20H,4-9H2,1-3H3.
What are the key properties of 4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide has a molecular weight of 363.48 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,5-dimethyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 90613986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).