3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide

C19H18FN5O3S — CID 121150864

IUPAC3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCC(n2ccnn2)C1
InChIInChI=1S/C19H18FN5O3S/c20-15-4-2-6-18(12-15)29(27,28)22-16-5-1-3-14(11-16)19(26)24-9-7-17(13-24)25-10-8-21-23-25/h1-6,8,10-12,17,22H,7,9,13H2
InChIKeyJNPKKCOXPLQGAH-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.31
Rot. Bonds5

About 3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide

3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 121150864) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID121150864
Molecular FormulaC19H18FN5O3S
Molecular Weight415.45 g/mol
Exact Mass415.11
IUPAC Name3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCC(n2ccnn2)C1
InChIInChI=1S/C19H18FN5O3S/c20-15-4-2-6-18(12-15)29(27,28)22-16-5-1-3-14(11-16)19(26)24-9-7-17(13-24)25-10-8-21-23-25/h1-6,8,10-12,17,22H,7,9,13H2
InChIKeyJNPKKCOXPLQGAH-UHFFFAOYSA-N
XLogP2.31
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[2-oxo-2-[3-(triazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 121150849
N-[3-[3-(2,4-dioxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 91814970
2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide
CID 121154747
(3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877388
N-[3-[4-(2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 121156567
[4-(triazol-1-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121151178
1-(3-fluorophenyl)sulfonyl-4-(triazol-1-yl)piperidine
CID 121151444
pyridin-4-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150784
3H-benzimidazol-5-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150916
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 119485876
3-fluoro-4-methyl-N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 56544184
N-[3-(4-aminopiperidine-1-carbonyl)phenyl]-3,4-difluorobenzenesulfonamide
CID 119375503

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide (CID 121150864) is 3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide is O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCC(n2ccnn2)C1.
What is the InChIKey of 3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is JNPKKCOXPLQGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c20-15-4-2-6-18(12-15)29(27,28)22-16-5-1-3-14(11-16)19(26)24-9-7-17(13-24)25-10-8-21-23-25/h1-6,8,10-12,17,22H,7,9,13H2.
What are the key properties of 3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide?
3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 415.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 121150864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).