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

C28H34F3N3O6S2 — CID 25185452

IUPAC5-(benzenesulfonyl)-N-[1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)C(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3N3O6S2/c1-27(2,3)26(36)34-15-7-10-23(34)25(35)33-16-13-19(14-17-33)32-42(39,40)24-18-21(11-12-22(24)28(29,30)31)41(37,38)20-8-5-4-6-9-20/h4-6,8-9,11-12,18-19,23,32H,7,10,13-17H2,1-3H3/t23-/m0/s1
InChIKeyJFLCMQLJIGPPDH-QHCPKHFHSA-N
MW629.72 g/mol
LogP3.84
Rot. Bonds6

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

5-(benzenesulfonyl)-N-[1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25185452) has the molecular formula C28H34F3N3O6S2 and a molecular weight of 629.72 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25185452
Molecular FormulaC28H34F3N3O6S2
Molecular Weight629.72 g/mol
Exact Mass629.18
IUPAC Name5-(benzenesulfonyl)-N-[1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)C(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3N3O6S2/c1-27(2,3)26(36)34-15-7-10-23(34)25(35)33-16-13-19(14-17-33)32-42(39,40)24-18-21(11-12-22(24)28(29,30)31)41(37,38)20-8-5-4-6-9-20/h4-6,8-9,11-12,18-19,23,32H,7,10,13-17H2,1-3H3/t23-/m0/s1
InChIKeyJFLCMQLJIGPPDH-QHCPKHFHSA-N
XLogP3.84
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.72
LogP ≤ 53.84
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-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25185452) is 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is CC(C)(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-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JFLCMQLJIGPPDH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34F3N3O6S2/c1-27(2,3)26(36)34-15-7-10-23(34)25(35)33-16-13-19(14-17-33)32-42(39,40)24-18-21(11-12-22(24)28(29,30)31)41(37,38)20-8-5-4-6-9-20/h4-6,8-9,11-12,18-19,23,32H,7,10,13-17H2,1-3H3/t23-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 629.72 g/mol, XLogP of 3.84, 6 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-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25185452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).