5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide

C17H17F3N2O4S2 — CID 57430553

IUPAC5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCNC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C17H17F3N2O4S2/c18-17(19,20)15-7-6-14(27(23,24)13-4-2-1-3-5-13)10-16(15)28(25,26)22-12-8-9-21-11-12/h1-7,10,12,21-22H,8-9,11H2/t12-/m0/s1
InChIKeyVXQTTYFLZRGHJF-LBPRGKRZSA-N
MW434.46 g/mol
LogP2.18
Rot. Bonds5

About 5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 57430553) has the molecular formula C17H17F3N2O4S2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID57430553
Molecular FormulaC17H17F3N2O4S2
Molecular Weight434.46 g/mol
Exact Mass434.06
IUPAC Name5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCNC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C17H17F3N2O4S2/c18-17(19,20)15-7-6-14(27(23,24)13-4-2-1-3-5-13)10-16(15)28(25,26)22-12-8-9-21-11-12/h1-7,10,12,21-22H,8-9,11H2/t12-/m0/s1
InChIKeyVXQTTYFLZRGHJF-LBPRGKRZSA-N
XLogP2.18
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 57430553) is 5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(N[C@H]1CCNC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F.
What is the InChIKey of 5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VXQTTYFLZRGHJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17F3N2O4S2/c18-17(19,20)15-7-6-14(27(23,24)13-4-2-1-3-5-13)10-16(15)28(25,26)22-12-8-9-21-11-12/h1-7,10,12,21-22H,8-9,11H2/t12-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 434.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57430553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).