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

C16H21N3O4S — CID 97355226

IUPACN-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC[C@@]1(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/t16-/m0/s1
InChIKeyNEMYHAWMAAARQE-INIZCTEOSA-N
MW351.43 g/mol
LogP0.99
Rot. Bonds4

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

N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 97355226) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID97355226
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC NameN-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC[C@@]1(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/t16-/m0/s1
InChIKeyNEMYHAWMAAARQE-INIZCTEOSA-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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Related Compounds

N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 71806401
N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2-methoxybenzenesulfonamide
CID 71788940
1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide
CID 72920988
N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1-(3-methylphenyl)methanesulfonamide
CID 95984899
3-chloro-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 90535862
N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-4-(2-methylpropoxy)benzenesulfonamide
CID 90535867
5-chloro-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2-methoxybenzenesulfonamide
CID 90535863
N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]cyclohexanesulfonamide
CID 90535803
(4S)-N-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 129370750
3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide
CID 71788927
2-[(4R)-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-1'-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9440312
1,3,5-trimethyl-N-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]pyrazole-4-sulfonamide
CID 9451921

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 97355226) is N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@]1(O)CCOc2ccccc21.
What is the InChIKey of N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is NEMYHAWMAAARQE-INIZCTEOSA-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/t16-/m0/s1.
What are the key properties of N-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[[(4R)-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-[[(4R)-4-hydroxy-2,3-dihydrochromen-4-yl]methyl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 97355226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).