2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C24H33N3O6S — CID 46472335

IUPAC2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1C
InChIInChI=1S/C24H33N3O6S/c1-16-9-10-19(15-20(16)34(30,31)27-11-7-5-6-8-12-27)26-23(28)22-17(2)21(18(3)25-22)24(29)33-14-13-32-4/h9-10,15,25H,5-8,11-14H2,1-4H3,(H,26,28)
InChIKeyPZIQKZQWOBBWBE-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.56
Rot. Bonds8

About 2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46472335) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46472335
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Name2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1C
InChIInChI=1S/C24H33N3O6S/c1-16-9-10-19(15-20(16)34(30,31)27-11-7-5-6-8-12-27)26-23(28)22-17(2)21(18(3)25-22)24(29)33-14-13-32-4/h9-10,15,25H,5-8,11-14H2,1-4H3,(H,26,28)
InChIKeyPZIQKZQWOBBWBE-UHFFFAOYSA-N
XLogP3.56
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46487863
propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26787033
2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 75526442
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475
3-(methoxymethyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 33181811
2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46471936
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
2-methoxyethyl 2,4-dimethyl-5-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55718857
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3,5-difluorobenzamide
CID 3602667
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-methylsulfonylphenoxy)acetamide
CID 55358975
2-methoxyethyl 2,4-dimethyl-5-[(4-phenoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46488018

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46472335) is 2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1C.
What is the InChIKey of 2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PZIQKZQWOBBWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-16-9-10-19(15-20(16)34(30,31)27-11-7-5-6-8-12-27)26-23(28)22-17(2)21(18(3)25-22)24(29)33-14-13-32-4/h9-10,15,25H,5-8,11-14H2,1-4H3,(H,26,28).
What are the key properties of 2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46472335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).