5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C27H32F3N3O6S2 — CID 25187114

IUPAC5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)C(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C27H32F3N3O6S2/c1-18(2)25(34)33-14-6-9-23(33)26(35)32-15-12-19(13-16-32)31-41(38,39)24-17-21(10-11-22(24)27(28,29)30)40(36,37)20-7-4-3-5-8-20/h3-5,7-8,10-11,17-19,23,31H,6,9,12-16H2,1-2H3/t23-/m0/s1
InChIKeyJFPHZEPZNXSNSJ-QHCPKHFHSA-N
MW615.70 g/mol
LogP3.45
Rot. Bonds7

About 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25187114) has the molecular formula C27H32F3N3O6S2 and a molecular weight of 615.70 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25187114
Molecular FormulaC27H32F3N3O6S2
Molecular Weight615.70 g/mol
Exact Mass615.17
IUPAC Name5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)C(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C27H32F3N3O6S2/c1-18(2)25(34)33-14-6-9-23(33)26(35)32-15-12-19(13-16-32)31-41(38,39)24-17-21(10-11-22(24)27(28,29)30)40(36,37)20-7-4-3-5-8-20/h3-5,7-8,10-11,17-19,23,31H,6,9,12-16H2,1-2H3/t23-/m0/s1
InChIKeyJFPHZEPZNXSNSJ-QHCPKHFHSA-N
XLogP3.45
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.70
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25187114) is 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JFPHZEPZNXSNSJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32F3N3O6S2/c1-18(2)25(34)33-14-6-9-23(33)26(35)32-15-12-19(13-16-32)31-41(38,39)24-17-21(10-11-22(24)27(28,29)30)40(36,37)20-7-4-3-5-8-20/h3-5,7-8,10-11,17-19,23,31H,6,9,12-16H2,1-2H3/t23-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 615.70 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25187114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).