methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate

C22H27N3O5S — CID 55732074

IUPACmethyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C22H27N3O5S/c1-30-22(27)24-19-9-4-18(5-10-19)16-23-21(26)13-8-17-6-11-20(12-7-17)31(28,29)25-14-2-3-15-25/h4-7,9-12H,2-3,8,13-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyYZYLQUGKFYJGIN-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.90
Rot. Bonds8

About methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate

methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate (PubChem CID 55732074) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate
PubChem CID55732074
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Namemethyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C22H27N3O5S/c1-30-22(27)24-19-9-4-18(5-10-19)16-23-21(26)13-8-17-6-11-20(12-7-17)31(28,29)25-14-2-3-15-25/h4-7,9-12H,2-3,8,13-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyYZYLQUGKFYJGIN-UHFFFAOYSA-N
XLogP2.90
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate 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-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
3-[4-(diethylsulfamoyl)phenyl]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562876
3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562799
3-(4-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 27052389
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 43875203
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide
CID 55802239
3-(phenylcarbamoylamino)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 55737130
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 26921911
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
N-pyridin-4-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27700420
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 99968197

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate (CID 55732074) is methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate?
The InChIKey is YZYLQUGKFYJGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-30-22(27)24-19-9-4-18(5-10-19)16-23-21(26)13-8-17-6-11-20(12-7-17)31(28,29)25-14-2-3-15-25/h4-7,9-12H,2-3,8,13-16H2,1H3,(H,23,26)(H,24,27).
What are the key properties of methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate?
methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate has a molecular weight of 445.54 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate is sourced from PubChem (CID 55732074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).