N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H26N2O5S — CID 9477031

IUPACN-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C21H26N2O5S/c1-15(19-14-17(27-2)8-11-20(19)28-3)22-21(24)16-6-9-18(10-7-16)29(25,26)23-12-4-5-13-23/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyBWBMTDRNCRFFBN-OAHLLOKOSA-N
MW418.52 g/mol
LogP2.98
Rot. Bonds7

About N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 9477031) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID9477031
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C21H26N2O5S/c1-15(19-14-17(27-2)8-11-20(19)28-3)22-21(24)16-6-9-18(10-7-16)29(25,26)23-12-4-5-13-23/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyBWBMTDRNCRFFBN-OAHLLOKOSA-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-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9262400
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 133210137
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide
CID 55408572
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55579424
4-(difluoromethylsulfonyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 9194269
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 51955734
1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 55650398
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9262298
N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7719095
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
CID 880770
N-[1-(2,4-dimethoxyphenyl)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55580765
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 133166535

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 9477031) is N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is BWBMTDRNCRFFBN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(19-14-17(27-2)8-11-20(19)28-3)22-21(24)16-6-9-18(10-7-16)29(25,26)23-12-4-5-13-23/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,22,24)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-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-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9477031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).