N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C22H29N3O3S — CID 8794925

IUPACN-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-24(2)20(16-18-8-4-3-5-9-18)17-23-22(26)19-10-12-21(13-11-19)29(27,28)25-14-6-7-15-25/h3-5,8-13,20H,6-7,14-17H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyMLDAJROBDYQQJC-FQEVSTJZSA-N
MW415.56 g/mol
LogP2.37
Rot. Bonds8

About N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 8794925) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID8794925
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-24(2)20(16-18-8-4-3-5-9-18)17-23-22(26)19-10-12-21(13-11-19)29(27,28)25-14-6-7-15-25/h3-5,8-13,20H,6-7,14-17H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyMLDAJROBDYQQJC-FQEVSTJZSA-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-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8794882
N-[(2S)-2-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9302382
N-[2-(dimethylamino)-3-methylbutyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 24650096
N-[2-(dimethylamino)-3-phenylpropyl]-4-(methylsulfonylmethyl)benzamide
CID 51150482
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[2-(dimethylamino)-3-phenylpropyl]piperidine-4-carboxamide
CID 17478368
N-[2-(diethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46432914
N-(2-phenylethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973683
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
N-benzyl-N-propan-2-yl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51180384
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(dimethylsulfamoyl)benzamide
CID 8794851
N'-methyl-N'-phenyl-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 9479606
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)-3-phenylpropyl]benzamide
CID 24542710

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 8794925) is N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide is CN(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is MLDAJROBDYQQJC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-24(2)20(16-18-8-4-3-5-9-18)17-23-22(26)19-10-12-21(13-11-19)29(27,28)25-14-6-7-15-25/h3-5,8-13,20H,6-7,14-17H2,1-2H3,(H,23,26)/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-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-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 8794925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).