N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C22H29N3O3S — CID 8794882

IUPACN-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-24(2)20(15-18-9-4-3-5-10-18)17-23-22(26)19-11-8-12-21(16-19)29(27,28)25-13-6-7-14-25/h3-5,8-12,16,20H,6-7,13-15,17H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyCMLKHNNIOXPUIY-HXUWFJFHSA-N
MW415.56 g/mol
LogP2.37
Rot. Bonds8

About N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 8794882) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID8794882
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-24(2)20(15-18-9-4-3-5-10-18)17-23-22(26)19-11-8-12-21(16-19)29(27,28)25-13-6-7-14-25/h3-5,8-12,16,20H,6-7,13-15,17H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyCMLKHNNIOXPUIY-HXUWFJFHSA-N
XLogP2.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8794925
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(dimethylsulfamoyl)benzamide
CID 8794851
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)-3-phenylpropyl]benzamide
CID 24542710
N-[(2R)-2-(diethylamino)-3-phenylpropyl]-3-morpholin-4-ylsulfonylbenzamide
CID 30885727
N-[(2S)-2-hydroxypropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 86781822
N-[(2S)-2-phenylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9302186
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55332159
N-(3-phenylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688937
N-[2-(dimethylamino)-3-phenylpropyl]-3-iodobenzamide
CID 42907096
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 34956402
3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120651231
N-(3-amino-2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 119996017

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 8794882) is N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide is CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccccc1.
What is the InChIKey of N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is CMLKHNNIOXPUIY-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-24(2)20(15-18-9-4-3-5-10-18)17-23-22(26)19-11-8-12-21(16-19)29(27,28)25-13-6-7-14-25/h3-5,8-12,16,20H,6-7,13-15,17H2,1-2H3,(H,23,26)/t20-/m1/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 415.56 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 8794882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).