3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

C26H28N2O5S — CID 40854673

IUPAC3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1
InChIInChI=1S/C26H28N2O5S/c1-27(20-10-5-4-6-11-20)34(30,31)22-12-7-9-19(17-22)26(29)28-16-8-13-24(28)23-18-21(32-2)14-15-25(23)33-3/h4-7,9-12,14-15,17-18,24H,8,13,16H2,1-3H3/t24-/m1/s1
InChIKeySQAGCGXIKFIKHF-XMMPIXPASA-N
MW480.59 g/mol
LogP4.51
Rot. Bonds7

About 3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 40854673) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
PubChem CID40854673
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc(OC)c([C@H]2CCCN2C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1
InChIInChI=1S/C26H28N2O5S/c1-27(20-10-5-4-6-11-20)34(30,31)22-12-7-9-19(17-22)26(29)28-16-8-13-24(28)23-18-21(32-2)14-15-25(23)33-3/h4-7,9-12,14-15,17-18,24H,8,13,16H2,1-3H3/t24-/m1/s1
InChIKeySQAGCGXIKFIKHF-XMMPIXPASA-N
XLogP4.51
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 55388746
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 46525291
N-[3-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 25374945
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
N-methyl-N-phenyl-3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 42907938
N-methyl-N-phenyl-3-[(2S)-2-pyridin-3-ylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 34477512
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
CID 55555216
N-cyclopropyl-3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 46637078
3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 46510365
tert-butyl N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]carbamate
CID 55388968
[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 41219131
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55334117

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (CID 40854673) is 3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is COc1ccc(OC)c([C@H]2CCCN2C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1.
What is the InChIKey of 3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is SQAGCGXIKFIKHF-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-27(20-10-5-4-6-11-20)34(30,31)22-12-7-9-19(17-22)26(29)28-16-8-13-24(28)23-18-21(32-2)14-15-25(23)33-3/h4-7,9-12,14-15,17-18,24H,8,13,16H2,1-3H3/t24-/m1/s1.
What are the key properties of 3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 480.59 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 40854673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).