N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide

C18H14F6N2O3S — CID 1249169

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide
SMILESO=C1C[C@H](c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CN1
InChIInChI=1S/C18H14F6N2O3S/c19-17(20,21)12-6-13(18(22,23)24)8-14(7-12)26-30(28,29)15-3-1-10(2-4-15)11-5-16(27)25-9-11/h1-4,6-8,11,26H,5,9H2,(H,25,27)/t11-/m0/s1
InChIKeyCWMNFCVBAYRMNT-NSHDSACASA-N
MW452.38 g/mol
LogP4.13
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 1249169) has the molecular formula C18H14F6N2O3S and a molecular weight of 452.38 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide
PubChem CID1249169
Molecular FormulaC18H14F6N2O3S
Molecular Weight452.38 g/mol
Exact Mass452.06
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide
SMILESO=C1C[C@H](c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CN1
InChIInChI=1S/C18H14F6N2O3S/c19-17(20,21)12-6-13(18(22,23)24)8-14(7-12)26-30(28,29)15-3-1-10(2-4-15)11-5-16(27)25-9-11/h1-4,6-8,11,26H,5,9H2,(H,25,27)/t11-/m0/s1
InChIKeyCWMNFCVBAYRMNT-NSHDSACASA-N
XLogP4.13
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 71742226
N-cyclohexyl-4-[(3S)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 714404
N-cyclohexyl-4-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 3934633
N-(4-fluorophenyl)-2-[[4-[(3R)-5-oxopyrrolidin-3-yl]phenyl]sulfonylamino]benzamide
CID 42558724
N-[3,5-bis(trifluoromethyl)phenyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 166204102
4-(4-cyclopropylphenyl)pyrrolidin-2-one
CID 79978170
(4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 124634597
N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide
CID 22775272
N-[3,5-bis(trifluoromethyl)phenyl]-3,5-dichlorobenzenesulfonamide
CID 25022575
N-(2-ethenoxyethyl)-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 42554485
4-(5-oxopyrrolidin-3-yl)benzoic acid
CID 82609571
N-(4-methylsulfonylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 26950039

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide (CID 1249169) is N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide is O=C1C[C@H](c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)CN1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is CWMNFCVBAYRMNT-NSHDSACASA-N. The full InChI is InChI=1S/C18H14F6N2O3S/c19-17(20,21)12-6-13(18(22,23)24)8-14(7-12)26-30(28,29)15-3-1-10(2-4-15)11-5-16(27)25-9-11/h1-4,6-8,11,26H,5,9H2,(H,25,27)/t11-/m0/s1.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 452.38 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3R)-5-oxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 1249169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).