N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide

C16H21N3O4S — CID 71806401

IUPACN-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC1(O)CCOc2ccccc21
InChIInChI=1S/C16H21N3O4S/c1-11-15(12(2)19(3)18-11)24(21,22)17-10-16(20)8-9-23-14-7-5-4-6-13(14)16/h4-7,17,20H,8-10H2,1-3H3
InChIKeyNEMYHAWMAAARQE-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.99
Rot. Bonds4

About N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 71806401) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID71806401
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC NameN-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC1(O)CCOc2ccccc21
InChIInChI=1S/C16H21N3O4S/c1-11-15(12(2)19(3)18-11)24(21,22)17-10-16(20)8-9-23-14-7-5-4-6-13(14)16/h4-7,17,20H,8-10H2,1-3H3
InChIKeyNEMYHAWMAAARQE-UHFFFAOYSA-N
XLogP0.99
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 71806401) is N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NCC1(O)CCOc2ccccc21.
What is the InChIKey of N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is NEMYHAWMAAARQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-11-15(12(2)19(3)18-11)24(21,22)17-10-16(20)8-9-23-14-7-5-4-6-13(14)16/h4-7,17,20H,8-10H2,1-3H3.
What are the key properties of N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 351.43 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 71806401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).