(2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

C24H25BrF3N3O7S2 — CID 69116063

IUPAC(2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCCN1C(=O)O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3cccc(Br)c3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H25BrF3N3O7S2/c25-15-3-1-4-17(13-15)39(35,36)18-6-7-19(24(26,27)28)21(14-18)40(37,38)29-16-8-11-30(12-9-16)22(32)20-5-2-10-31(20)23(33)34/h1,3-4,6-7,13-14,16,20,29H,2,5,8-12H2,(H,33,34)/t20-/m0/s1
InChIKeyGECKSACVTGUQAI-FQEVSTJZSA-N
MW668.51 g/mol
LogP3.71
Rot. Bonds6

About (2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid

(2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 69116063) has the molecular formula C24H25BrF3N3O7S2 and a molecular weight of 668.51 g/mol. Its IUPAC name is (2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID69116063
Molecular FormulaC24H25BrF3N3O7S2
Molecular Weight668.51 g/mol
Exact Mass667.03
IUPAC Name(2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C([C@@H]1CCCN1C(=O)O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3cccc(Br)c3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H25BrF3N3O7S2/c25-15-3-1-4-17(13-15)39(35,36)18-6-7-19(24(26,27)28)21(14-18)40(37,38)29-16-8-11-30(12-9-16)22(32)20-5-2-10-31(20)23(33)34/h1,3-4,6-7,13-14,16,20,29H,2,5,8-12H2,(H,33,34)/t20-/m0/s1
InChIKeyGECKSACVTGUQAI-FQEVSTJZSA-N
XLogP3.71
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-Pyrrolidinecarboxylic acid,2-[[4-[[[5-(phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl]amino]-1-piperidinyl]carbonyl]-,1,1-dimethylethyl ester,(2S)-
CID 25185180
tert-Butyl(5S)-2-oxo-5-{[4-({[5-(Phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)piperidin-1-yl]carbonyl}pyrrolidine-1-carboxylate
CID 25185446
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
N-[1-(1-Methyl-L-prolyl)piperidin-4-yl]-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25186559

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 69116063) is (2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C([C@@H]1CCCN1C(=O)O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3cccc(Br)c3)ccc2C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is GECKSACVTGUQAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25BrF3N3O7S2/c25-15-3-1-4-17(13-15)39(35,36)18-6-7-19(24(26,27)28)21(14-18)40(37,38)29-16-8-11-30(12-9-16)22(32)20-5-2-10-31(20)23(33)34/h1,3-4,6-7,13-14,16,20,29H,2,5,8-12H2,(H,33,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 668.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[5-(3-bromophenyl)sulfonyl-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69116063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).