N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C22H27N3O4S — CID 33013667

IUPACN-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)C(=O)Nc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C22H27N3O4S/c1-16(2)21(26)24-19-9-5-7-17(13-19)15-23-22(27)18-8-6-10-20(14-18)30(28,29)25-11-3-4-12-25/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyCJUVEDZYVKGYNL-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.00
Rot. Bonds7

About N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 33013667) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID33013667
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)C(=O)Nc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C22H27N3O4S/c1-16(2)21(26)24-19-9-5-7-17(13-19)15-23-22(27)18-8-6-10-20(14-18)30(28,29)25-11-3-4-12-25/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyCJUVEDZYVKGYNL-UHFFFAOYSA-N
XLogP3.00
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(diethylsulfamoyl)-N-[[3-(2-methylpropanoylamino)phenyl]methyl]benzamide
CID 33022275
N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 33023181
N-[[3-(2-methylpropanoylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 33021489
N-[(2S)-2-hydroxypropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 86781822
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9301531
N-[(3-piperidin-1-ylsulfonylphenyl)methyl]-4-propan-2-yloxybenzamide
CID 66872598
3-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26446820
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide
CID 53285754

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 33013667) is N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide is CC(C)C(=O)Nc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1.
What is the InChIKey of N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is CJUVEDZYVKGYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16(2)21(26)24-19-9-5-7-17(13-19)15-23-22(27)18-8-6-10-20(14-18)30(28,29)25-11-3-4-12-25/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 429.54 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropanoylamino)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 33013667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).