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

C28H33F3N4O7S2 — CID 25186014

IUPAC5-(benzenesulfonyl)-N-[1-[(2S)-1-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C([C@@H]1CCCN1C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H33F3N4O7S2/c29-28(30,31)23-9-8-22(43(38,39)21-5-2-1-3-6-21)19-25(23)44(40,41)32-20-10-13-33(14-11-20)26(36)24-7-4-12-35(24)27(37)34-15-17-42-18-16-34/h1-3,5-6,8-9,19-20,24,32H,4,7,10-18H2/t24-/m0/s1
InChIKeyRIBOGOWWMKNBLE-DEOSSOPVSA-N
MW658.72 g/mol
LogP2.72
Rot. Bonds6

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

5-(benzenesulfonyl)-N-[1-[(2S)-1-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25186014) has the molecular formula C28H33F3N4O7S2 and a molecular weight of 658.72 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[(2S)-1-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[(2S)-1-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25186014
Molecular FormulaC28H33F3N4O7S2
Molecular Weight658.72 g/mol
Exact Mass658.17
IUPAC Name5-(benzenesulfonyl)-N-[1-[(2S)-1-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C([C@@H]1CCCN1C(=O)N1CCOCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H33F3N4O7S2/c29-28(30,31)23-9-8-22(43(38,39)21-5-2-1-3-6-21)19-25(23)44(40,41)32-20-10-13-33(14-11-20)26(36)24-7-4-12-35(24)27(37)34-15-17-42-18-16-34/h1-3,5-6,8-9,19-20,24,32H,4,7,10-18H2/t24-/m0/s1
InChIKeyRIBOGOWWMKNBLE-DEOSSOPVSA-N
XLogP2.72
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.72
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(tert-Butyl)-2-{[4-({[5-(phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)piperidin-1-yl]carbonyl}pyrrolidine-1-carboxamide
CID 25138833
N-[1-(Morpholin-4-ylacetyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185178
1-Pyrrolidinecarboxylic acid,2-[[4-[[[5-(phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl]amino]-1-piperidinyl]carbonyl]-,1,1-dimethylethyl ester,(2S)-
CID 25185180
5-(Phenylsulfonyl)-N-(1-L-prolylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185448
5-(Phenylsulfonyl)-N-(1-D-prolylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185450
N-[1-(1-Acetyl-L-prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185451
N-{1-[1-(2,2-Dimethylpropanoyl)-L-prolyl]piperidin-4-yl}-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185452
N-[1-(N,N-Dimethylglycyl-L-prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25185742
(2S)-N-Ethyl-2-{[4-({[5-(phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)piperidin-1-yl]carbonyl}pyrrolidine-1-carboxamide
CID 25185745
N-{1-[1-(3,3-Dimethylbutyl)-L-prolyl]piperidin-4-yl}-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25186015
N-{1-[1-(Cyclohexylmethyl)-L-prolyl]piperidin-4-yl}-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25186016
5-(Phenylsulfonyl)-N-[1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoro-methyl)benzenesulfonamide
CID 25186291

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25186014) is 5-(benzenesulfonyl)-N-[1-[(2S)-1-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C([C@@H]1CCCN1C(=O)N1CCOCC1)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-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RIBOGOWWMKNBLE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33F3N4O7S2/c29-28(30,31)23-9-8-22(43(38,39)21-5-2-1-3-6-21)19-25(23)44(40,41)32-20-10-13-33(14-11-20)26(36)24-7-4-12-35(24)27(37)34-15-17-42-18-16-34/h1-3,5-6,8-9,19-20,24,32H,4,7,10-18H2/t24-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[(2S)-1-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[(2S)-1-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 658.72 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-[(2S)-1-(morpholine-4-carbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25186014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).