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

C19H23F3N2O3S — CID 44555670

IUPACN-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C19H23F3N2O3S/c1-12(2)28(26,27)23-17-6-14-4-3-13(5-15(14)7-17)8-24-9-16(11-25)18(10-24)19(20,21)22/h3-5,9-10,12,17,23,25H,6-8,11H2,1-2H3/t17-/m0/s1
InChIKeyBREKMQCGUVEYEC-KRWDZBQOSA-N
MW416.47 g/mol
LogP2.84
Rot. Bonds6

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

N-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (PubChem CID 44555670) has the molecular formula C19H23F3N2O3S and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
PubChem CID44555670
Molecular FormulaC19H23F3N2O3S
Molecular Weight416.47 g/mol
Exact Mass416.14
IUPAC NameN-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C19H23F3N2O3S/c1-12(2)28(26,27)23-17-6-14-4-3-13(5-15(14)7-17)8-24-9-16(11-25)18(10-24)19(20,21)22/h3-5,9-10,12,17,23,25H,6-8,11H2,1-2H3/t17-/m0/s1
InChIKeyBREKMQCGUVEYEC-KRWDZBQOSA-N
XLogP2.84
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The IUPAC name of N-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide (CID 44555670) is N-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)c3)cc2C1.
What is the InChIKey of N-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
The InChIKey is BREKMQCGUVEYEC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23F3N2O3S/c1-12(2)28(26,27)23-17-6-14-4-3-13(5-15(14)7-17)8-24-9-16(11-25)18(10-24)19(20,21)22/h3-5,9-10,12,17,23,25H,6-8,11H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide?
N-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide has a molecular weight of 416.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 44555670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).