N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide

C26H27FN2O5S — CID 46510472

IUPACN-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCOc1ccc(C2CCCN2C(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)c(OC)c1
InChIInChI=1S/C26H27FN2O5S/c1-17-9-11-21(16-23(17)27)35(31,32)28-19-7-4-6-18(14-19)26(30)29-13-5-8-24(29)22-12-10-20(33-2)15-25(22)34-3/h4,6-7,9-12,14-16,24,28H,5,8,13H2,1-3H3
InChIKeyTYZFOIQFPIORBJ-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.93
Rot. Bonds7

About N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide

N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 46510472) has the molecular formula C26H27FN2O5S and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide
PubChem CID46510472
Molecular FormulaC26H27FN2O5S
Molecular Weight498.58 g/mol
Exact Mass498.16
IUPAC NameN-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCOc1ccc(C2CCCN2C(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)c(OC)c1
InChIInChI=1S/C26H27FN2O5S/c1-17-9-11-21(16-23(17)27)35(31,32)28-19-7-4-6-18(14-19)26(30)29-13-5-8-24(29)22-12-10-20(33-2)15-25(22)34-3/h4,6-7,9-12,14-16,24,28H,5,8,13H2,1-3H3
InChIKeyTYZFOIQFPIORBJ-UHFFFAOYSA-N
XLogP4.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 46510365
N-[3-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 25374945
N-cyclopropyl-3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 46637078
3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 27034304
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
CID 55555216
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
4-chloro-3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 55441059
N-cyclopropyl-5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxybenzenesulfonamide
CID 42045896
3-fluoro-4-methyl-N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 56544184
3-fluoro-4-methyl-N-[3-(piperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 119402039
tert-butyl N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]carbamate
CID 55388968

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide (CID 46510472) is N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide is COc1ccc(C2CCCN2C(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)c(OC)c1.
What is the InChIKey of N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is TYZFOIQFPIORBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5S/c1-17-9-11-21(16-23(17)27)35(31,32)28-19-7-4-6-18(14-19)26(30)29-13-5-8-24(29)22-12-10-20(33-2)15-25(22)34-3/h4,6-7,9-12,14-16,24,28H,5,8,13H2,1-3H3.
What are the key properties of N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide?
N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 498.58 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 46510472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).