N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide

C18H25N3O3S — CID 91626550

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)NCC1Cc2ccccc2CO1
InChIInChI=1S/C18H25N3O3S/c1-12(2)21-14(4)18(13(3)20-21)25(22,23)19-10-17-9-15-7-5-6-8-16(15)11-24-17/h5-8,12,17,19H,9-11H2,1-4H3
InChIKeyYODJKLAUHMBOGR-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.50
Rot. Bonds5

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide (PubChem CID 91626550) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
PubChem CID91626550
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)NCC1Cc2ccccc2CO1
InChIInChI=1S/C18H25N3O3S/c1-12(2)21-14(4)18(13(3)20-21)25(22,23)19-10-17-9-15-7-5-6-8-16(15)11-24-17/h5-8,12,17,19H,9-11H2,1-4H3
InChIKeyYODJKLAUHMBOGR-UHFFFAOYSA-N
XLogP2.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide (CID 91626550) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide is Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC1Cc2ccccc2CO1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
The InChIKey is YODJKLAUHMBOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-12(2)21-14(4)18(13(3)20-21)25(22,23)19-10-17-9-15-7-5-6-8-16(15)11-24-17/h5-8,12,17,19H,9-11H2,1-4H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide has a molecular weight of 363.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 91626550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).