1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole

C17H21F3N4O3S — CID 44555553

IUPAC1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole
SMILESCN(C)S(=O)(=O)N[C@@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C17H21F3N4O3S/c1-23(2)28(26,27)22-15-6-12-4-3-11(5-13(12)7-15)8-24-9-14(10-25)16(21-24)17(18,19)20/h3-5,9,15,22,25H,6-8,10H2,1-2H3/t15-/m1/s1
InChIKeyDQQXVTQSNIFWTI-OAHLLOKOSA-N
MW418.44 g/mol
LogP1.31
Rot. Bonds6

About 1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole

1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 44555553) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is 1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole
PubChem CID44555553
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Name1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole
SMILESCN(C)S(=O)(=O)N[C@@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C17H21F3N4O3S/c1-23(2)28(26,27)22-15-6-12-4-3-11(5-13(12)7-15)8-24-9-14(10-25)16(21-24)17(18,19)20/h3-5,9,15,22,25H,6-8,10H2,1-2H3/t15-/m1/s1
InChIKeyDQQXVTQSNIFWTI-OAHLLOKOSA-N
XLogP1.31
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole (CID 44555553) is 1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole is CN(C)S(=O)(=O)N[C@@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1.
What is the InChIKey of 1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is DQQXVTQSNIFWTI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21F3N4O3S/c1-23(2)28(26,27)22-15-6-12-4-3-11(5-13(12)7-15)8-24-9-14(10-25)16(21-24)17(18,19)20/h3-5,9,15,22,25H,6-8,10H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole?
1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 418.44 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(dimethylsulfamoylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-4-(hydroxymethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 44555553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).