N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide

C27H30N2O5S — CID 55388746

IUPACN-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C27H30N2O5S/c1-19-7-14-23(15-8-19)35(31,32)28(2)21-11-9-20(10-12-21)27(30)29-17-5-6-25(29)24-18-22(33-3)13-16-26(24)34-4/h7-16,18,25H,5-6,17H2,1-4H3
InChIKeyHCBNSTUSAZLOBH-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.81
Rot. Bonds7

About N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide

N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 55388746) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID55388746
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC NameN-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C27H30N2O5S/c1-19-7-14-23(15-8-19)35(31,32)28(2)21-11-9-20(10-12-21)27(30)29-17-5-6-25(29)24-18-22(33-3)13-16-26(24)34-4/h7-16,18,25H,5-6,17H2,1-4H3
InChIKeyHCBNSTUSAZLOBH-UHFFFAOYSA-N
XLogP4.81
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 40854673
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 46525291
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41328131
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 41328133
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-N-propan-2-ylanilino)ethanone
CID 56549394
N,4-dimethyl-N-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 55488629
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
N-[3-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 25374945
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 26682208
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 29365042
2-methoxy-N,N-dimethyl-5-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 55551505

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide (CID 55388746) is N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide is COc1ccc(OC)c(C2CCCN2C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1.
What is the InChIKey of N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is HCBNSTUSAZLOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-19-7-14-23(15-8-19)35(31,32)28(2)21-11-9-20(10-12-21)27(30)29-17-5-6-25(29)24-18-22(33-3)13-16-26(24)34-4/h7-16,18,25H,5-6,17H2,1-4H3.
What are the key properties of N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide?
N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 494.61 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 55388746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).