[3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene

C27H31F7N2O5S — CID 144882316

IUPAC[3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene
SMILESFC(F)(F)C(F)(c1ccccc1)C(F)(F)F.Nc1ccc(S(=O)(=O)C2CCN(C(=O)C3CCCCC3)C2)cc1.O=CO
InChIInChI=1S/C17H24N2O3S.C9H5F7.CH2O2/c18-14-6-8-15(9-7-14)23(21,22)16-10-11-19(12-16)17(20)13-4-2-1-3-5-13;10-7(8(11,12)13,9(14,15)16)6-4-2-1-3-5-6;2-1-3/h6-9,13,16H,1-5,10-12,18H2;1-5H;1H,(H,2,3)
InChIKeyLAKUHCBFMQDUSF-UHFFFAOYSA-N
MW628.61 g/mol
LogP5.90
Rot. Bonds4

About [3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene

[3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene (PubChem CID 144882316) has the molecular formula C27H31F7N2O5S and a molecular weight of 628.61 g/mol. Its IUPAC name is [3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene.

Molecular Properties

Compound Name[3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene
PubChem CID144882316
Molecular FormulaC27H31F7N2O5S
Molecular Weight628.61 g/mol
Exact Mass628.18
IUPAC Name[3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene
SMILESFC(F)(F)C(F)(c1ccccc1)C(F)(F)F.Nc1ccc(S(=O)(=O)C2CCN(C(=O)C3CCCCC3)C2)cc1.O=CO
InChIInChI=1S/C17H24N2O3S.C9H5F7.CH2O2/c18-14-6-8-15(9-7-14)23(21,22)16-10-11-19(12-16)17(20)13-4-2-1-3-5-13;10-7(8(11,12)13,9(14,15)16)6-4-2-1-3-5-6;2-1-3/h6-9,13,16H,1-5,10-12,18H2;1-5H;1H,(H,2,3)
InChIKeyLAKUHCBFMQDUSF-UHFFFAOYSA-N
XLogP5.90
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene?
The IUPAC name of [3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene (CID 144882316) is [3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene.
What is the SMILES notation for [3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene?
The canonical SMILES for [3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene is FC(F)(F)C(F)(c1ccccc1)C(F)(F)F.Nc1ccc(S(=O)(=O)C2CCN(C(=O)C3CCCCC3)C2)cc1.O=CO.
What is the InChIKey of [3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene?
The InChIKey is LAKUHCBFMQDUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S.C9H5F7.CH2O2/c18-14-6-8-15(9-7-14)23(21,22)16-10-11-19(12-16)17(20)13-4-2-1-3-5-13;10-7(8(11,12)13,9(14,15)16)6-4-2-1-3-5-6;2-1-3/h6-9,13,16H,1-5,10-12,18H2;1-5H;1H,(H,2,3).
What are the key properties of [3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene?
[3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene has a molecular weight of 628.61 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminophenyl)sulfonylpyrrolidin-1-yl]-cyclohexylmethanone;formic acid;1,1,1,2,3,3,3-heptafluoropropan-2-ylbenzene is sourced from PubChem (CID 144882316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).