N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide

C24H36ClN3O4S — CID 3432571

IUPACN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide
SMILESCCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)S(C)(=O)=O
InChIInChI=1S/C24H36ClN3O4S/c1-5-32-15-9-14-28(33(4,30)31)19-24(29)27(16-20(2)3)18-22-11-8-13-26(22)17-21-10-6-7-12-23(21)25/h6-8,10-13,20H,5,9,14-19H2,1-4H3
InChIKeyTXLGRNUAYXJEKJ-UHFFFAOYSA-N
MW498.09 g/mol
LogP3.86
Rot. Bonds14

About N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide

N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide (PubChem CID 3432571) has the molecular formula C24H36ClN3O4S and a molecular weight of 498.09 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide
PubChem CID3432571
Molecular FormulaC24H36ClN3O4S
Molecular Weight498.09 g/mol
Exact Mass497.21
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide
SMILESCCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)S(C)(=O)=O
InChIInChI=1S/C24H36ClN3O4S/c1-5-32-15-9-14-28(33(4,30)31)19-24(29)27(16-20(2)3)18-22-11-8-13-26(22)17-21-10-6-7-12-23(21)25/h6-8,10-13,20H,5,9,14-19H2,1-4H3
InChIKeyTXLGRNUAYXJEKJ-UHFFFAOYSA-N
XLogP3.86
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.09
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(quinolin-8-ylsulfonyl)amino]-N-(2-methylpropyl)acetamide
CID 3625111
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-fluorobenzamide
CID 4037548
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
CID 5031255
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-fluorobenzamide
CID 5030856
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 4023093
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide
CID 4590115
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[dimethylcarbamoyl(ethyl)amino]-N-(2-methylpropyl)acetamide
CID 3613982
2-[acetyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4691678
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide
CID 4599345
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide
CID 3278411
2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4020577
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)propanamide
CID 5029187

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide (CID 3432571) is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide is CCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)S(C)(=O)=O.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide?
The InChIKey is TXLGRNUAYXJEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN3O4S/c1-5-32-15-9-14-28(33(4,30)31)19-24(29)27(16-20(2)3)18-22-11-8-13-26(22)17-21-10-6-7-12-23(21)25/h6-8,10-13,20H,5,9,14-19H2,1-4H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide?
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide has a molecular weight of 498.09 g/mol, XLogP of 3.86, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[3-ethoxypropyl(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 3432571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).