N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C21H26N2O5S — CID 55579424

IUPACN-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(C)NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(OC)c1
InChIInChI=1S/C21H26N2O5S/c1-15(19-10-9-17(27-2)14-20(19)28-3)22-21(24)16-7-6-8-18(13-16)29(25,26)23-11-4-5-12-23/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,22,24)
InChIKeyZZUDMNSYMIOQHW-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.98
Rot. Bonds7

About N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55579424) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55579424
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(C)NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(OC)c1
InChIInChI=1S/C21H26N2O5S/c1-15(19-10-9-17(27-2)14-20(19)28-3)22-21(24)16-7-6-8-18(13-16)29(25,26)23-11-4-5-12-23/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,22,24)
InChIKeyZZUDMNSYMIOQHW-UHFFFAOYSA-N
XLogP2.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7719095
N-[1-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 53285830
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53285817
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9262298
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9477031
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-piperidin-1-ylsulfonylbenzamide
CID 55588295
3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 53285860
3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 9098514
2,5-dimethoxy-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 30862218
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 132673817
N-[(2,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589258
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(methoxymethyl)benzamide
CID 134053714

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 55579424) is N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(C)NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(OC)c1.
What is the InChIKey of N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ZZUDMNSYMIOQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(19-10-9-17(27-2)14-20(19)28-3)22-21(24)16-7-6-8-18(13-16)29(25,26)23-11-4-5-12-23/h6-10,13-15H,4-5,11-12H2,1-3H3,(H,22,24).
What are the key properties of N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 418.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55579424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).