N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

C26H36N2O5S — CID 46525350

IUPACN-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c1
InChIInChI=1S/C26H36N2O5S/c1-16-17(2)19(4)26(20(5)18(16)3)34(30,31)27-13-12-25(29)28-14-8-9-23(28)22-15-21(32-6)10-11-24(22)33-7/h10-11,15,23,27H,8-9,12-14H2,1-7H3
InChIKeyXCWBOEXWHZAZQR-UHFFFAOYSA-N
MW488.65 g/mol
LogP4.28
Rot. Bonds8

About N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 46525350) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID46525350
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC NameN-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c1
InChIInChI=1S/C26H36N2O5S/c1-16-17(2)19(4)26(20(5)18(16)3)34(30,31)27-13-12-25(29)28-14-8-9-23(28)22-15-21(32-6)10-11-24(22)33-7/h10-11,15,23,27H,8-9,12-14H2,1-7H3
InChIKeyXCWBOEXWHZAZQR-UHFFFAOYSA-N
XLogP4.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 42961032
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide
CID 43016179
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 55389045
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-N-propan-2-ylanilino)ethanone
CID 56549394
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 46969857
ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate
CID 8792260
N-[4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 17470320
N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 35592625

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 46525350) is N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is COc1ccc(OC)c(C2CCCN2C(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c1.
What is the InChIKey of N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is XCWBOEXWHZAZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-16-17(2)19(4)26(20(5)18(16)3)34(30,31)27-13-12-25(29)28-14-8-9-23(28)22-15-21(32-6)10-11-24(22)33-7/h10-11,15,23,27H,8-9,12-14H2,1-7H3.
What are the key properties of N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 488.65 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 46525350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).