5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide

C19H21F3N2O4S2 — CID 129394124

IUPAC5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC[C@@H]1CCCN1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C19H21F3N2O4S2/c20-19(21,22)17-9-8-16(29(25,26)15-6-2-1-3-7-15)13-18(17)30(27,28)24-12-10-14-5-4-11-23-14/h1-3,6-9,13-14,23-24H,4-5,10-12H2/t14-/m0/s1
InChIKeyZMAUHEIFMHHWRX-AWEZNQCLSA-N
MW462.52 g/mol
LogP2.96
Rot. Bonds7

About 5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 129394124) has the molecular formula C19H21F3N2O4S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID129394124
Molecular FormulaC19H21F3N2O4S2
Molecular Weight462.52 g/mol
Exact Mass462.09
IUPAC Name5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC[C@@H]1CCCN1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C19H21F3N2O4S2/c20-19(21,22)17-9-8-16(29(25,26)15-6-2-1-3-7-15)13-18(17)30(27,28)24-12-10-14-5-4-11-23-14/h1-3,6-9,13-14,23-24H,4-5,10-12H2/t14-/m0/s1
InChIKeyZMAUHEIFMHHWRX-AWEZNQCLSA-N
XLogP2.96
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(benzenesulfonyl)-N-(2-piperidin-4-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430534
N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430751
N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate
CID 57458076
5-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430520
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 120723484
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea
CID 141159630
5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 57430553
1-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-1-methyl-3-piperidin-4-ylurea
CID 57430741
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea
CID 141159589
5-(benzenesulfonyl)-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116587
3-fluoro-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120708923
2,4-difluoro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972390

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide (CID 129394124) is 5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC[C@@H]1CCCN1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F.
What is the InChIKey of 5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZMAUHEIFMHHWRX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21F3N2O4S2/c20-19(21,22)17-9-8-16(29(25,26)15-6-2-1-3-7-15)13-18(17)30(27,28)24-12-10-14-5-4-11-23-14/h1-3,6-9,13-14,23-24H,4-5,10-12H2/t14-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 462.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 129394124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).