N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

C18H21F3N6O3S — CID 175974815

IUPACN-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(N1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1)N1CC[C@H](n2cnnc2)C1
InChIInChI=1S/C18H21F3N6O3S/c19-18(20,21)14-2-1-3-16(6-14)31(29,30)24-7-13-8-26(9-13)17(28)25-5-4-15(10-25)27-11-22-23-12-27/h1-3,6,11-13,15,24H,4-5,7-10H2/t15-/m0/s1
InChIKeyCHDOBYXDBFCXLN-HNNXBMFYSA-N
MW458.47 g/mol
LogP1.57
Rot. Bonds5

About N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 175974815) has the molecular formula C18H21F3N6O3S and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID175974815
Molecular FormulaC18H21F3N6O3S
Molecular Weight458.47 g/mol
Exact Mass458.13
IUPAC NameN-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(N1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1)N1CC[C@H](n2cnnc2)C1
InChIInChI=1S/C18H21F3N6O3S/c19-18(20,21)14-2-1-3-16(6-14)31(29,30)24-7-13-8-26(9-13)17(28)25-5-4-15(10-25)27-11-22-23-12-27/h1-3,6,11-13,15,24H,4-5,7-10H2/t15-/m0/s1
InChIKeyCHDOBYXDBFCXLN-HNNXBMFYSA-N
XLogP1.57
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 152770738
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119413147
N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 66004822
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119486455
N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 71961640
N-[[(3R)-oxolan-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 94061219
N-[[1-(oxolan-3-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119104068
N-[[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210343
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2574466
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121108267
N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 144961584
N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 40912181

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 175974815) is N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(N1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)C1)N1CC[C@H](n2cnnc2)C1.
What is the InChIKey of N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CHDOBYXDBFCXLN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21F3N6O3S/c19-18(20,21)14-2-1-3-16(6-14)31(29,30)24-7-13-8-26(9-13)17(28)25-5-4-15(10-25)27-11-22-23-12-27/h1-3,6,11-13,15,24H,4-5,7-10H2/t15-/m0/s1.
What are the key properties of N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 458.47 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3S)-3-(1,2,4-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 175974815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).