N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide

C22H22F3N3O4S — CID 44555611

IUPACN-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C22H22F3N3O4S/c1-32-19-4-2-3-5-20(19)33(30,31)27-18-9-15-7-6-14(8-16(15)10-18)11-28-12-17(13-29)21(26-28)22(23,24)25/h2-8,12,18,27,29H,9-11,13H2,1H3/t18-/m0/s1
InChIKeyJXPQXZKJOXHUQQ-SFHVURJKSA-N
MW481.50 g/mol
LogP2.90
Rot. Bonds7

About N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide

N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide (PubChem CID 44555611) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide
PubChem CID44555611
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC NameN-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C22H22F3N3O4S/c1-32-19-4-2-3-5-20(19)33(30,31)27-18-9-15-7-6-14(8-16(15)10-18)11-28-12-17(13-29)21(26-28)22(23,24)25/h2-8,12,18,27,29H,9-11,13H2,1H3/t18-/m0/s1
InChIKeyJXPQXZKJOXHUQQ-SFHVURJKSA-N
XLogP2.90
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoro-N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide
CID 44555609
[1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol
CID 67026034
(2S)-5-[[4-(fluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-propan-2-ylsulfanyl-2,3-dihydro-1H-inden-2-amine
CID 143903712
N-(1-benzylpiperidin-4-yl)-2-methoxybenzenesulfonamide
CID 51169998
[1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-methylpyrazol-4-yl]methanol
CID 58230789
N-cyclopropyl-4-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 102703982
5-bromo-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxybenzenesulfonamide
CID 3314811
2-methoxy-N-piperidin-4-ylbenzenesulfonamide
CID 43603348
N-(1-benzylpyrazol-4-yl)-3-(cyclopropylsulfamoyl)-4-methoxybenzamide
CID 55947712
1-benzyl-4-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 68654467
2-methoxy-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715039
[2-[(2-tert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl] acetate
CID 69187671

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide (CID 44555611) is N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1.
What is the InChIKey of N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide?
The InChIKey is JXPQXZKJOXHUQQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-32-19-4-2-3-5-20(19)33(30,31)27-18-9-15-7-6-14(8-16(15)10-18)11-28-12-17(13-29)21(26-28)22(23,24)25/h2-8,12,18,27,29H,9-11,13H2,1H3/t18-/m0/s1.
What are the key properties of N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide?
N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide has a molecular weight of 481.50 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 44555611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).