1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol

C19H22F3N3O6S — CID 24621042

IUPAC1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol
SMILESCc1ccc(C(O)(CCNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C(F)(F)F)o1
InChIInChI=1S/C19H22F3N3O6S/c1-13-4-7-17(31-13)18(26,19(20,21)22)8-9-23-15-6-5-14(12-16(15)25(27)28)32(29,30)24-10-2-3-11-24/h4-7,12,23,26H,2-3,8-11H2,1H3
InChIKeyWQWWQBAXMYBOMA-UHFFFAOYSA-N
MW477.46 g/mol
LogP3.53
Rot. Bonds8

About 1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol

1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol (PubChem CID 24621042) has the molecular formula C19H22F3N3O6S and a molecular weight of 477.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol
PubChem CID24621042
Molecular FormulaC19H22F3N3O6S
Molecular Weight477.46 g/mol
Exact Mass477.12
IUPAC Name1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol
SMILESCc1ccc(C(O)(CCNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C(F)(F)F)o1
InChIInChI=1S/C19H22F3N3O6S/c1-13-4-7-17(31-13)18(26,19(20,21)22)8-9-23-15-6-5-14(12-16(15)25(27)28)32(29,30)24-10-2-3-11-24/h4-7,12,23,26H,2-3,8-11H2,1H3
InChIKeyWQWWQBAXMYBOMA-UHFFFAOYSA-N
XLogP3.53
TPSA125.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
4-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133353072
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 133342106
4-(azepan-1-ylsulfonyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 39008788
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133271890
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
3-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-N-(5-methyl-2-pyridinyl)propanamide
CID 47091011
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol (CID 24621042) is 1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol is Cc1ccc(C(O)(CCNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C(F)(F)F)o1.
What is the InChIKey of 1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol?
The InChIKey is WQWWQBAXMYBOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O6S/c1-13-4-7-17(31-13)18(26,19(20,21)22)8-9-23-15-6-5-14(12-16(15)25(27)28)32(29,30)24-10-2-3-11-24/h4-7,12,23,26H,2-3,8-11H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol?
1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol has a molecular weight of 477.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(5-methylfuran-2-yl)-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)butan-2-ol is sourced from PubChem (CID 24621042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).