2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C23H33N3O4S — CID 3957883

IUPAC2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCN(CC(=O)N(CCOC)Cc1cccn1C)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C23H33N3O4S/c1-4-5-15-26(31(28,29)18-13-21-10-7-6-8-11-21)20-23(27)25(16-17-30-3)19-22-12-9-14-24(22)2/h6-14,18H,4-5,15-17,19-20H2,1-3H3
InChIKeyKIROJXZAFOVIDJ-UHFFFAOYSA-N
MW447.60 g/mol
LogP3.10
Rot. Bonds13

About 2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3957883) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID3957883
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCCN(CC(=O)N(CCOC)Cc1cccn1C)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C23H33N3O4S/c1-4-5-15-26(31(28,29)18-13-21-10-7-6-8-11-21)20-23(27)25(16-17-30-3)19-22-12-9-14-24(22)2/h6-14,18H,4-5,15-17,19-20H2,1-3H3
InChIKeyKIROJXZAFOVIDJ-UHFFFAOYSA-N
XLogP3.10
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butyl(phenylcarbamoyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3460069
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42767486
2-(butylamino)-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767338
N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide
CID 3329821
2-[acetyl(3-methoxypropyl)amino]-N-butyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4286427
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide
CID 4018856
trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide
CID 11897723
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]dodecanamide
CID 42759885
N-butyl-4-methoxy-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4289174
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 4034455
ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 4553190
N-benzyl-N-(furan-2-ylmethyl)-2-[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 42773241

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3957883) is 2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCCN(CC(=O)N(CCOC)Cc1cccn1C)S(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of 2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is KIROJXZAFOVIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-4-5-15-26(31(28,29)18-13-21-10-7-6-8-11-21)20-23(27)25(16-17-30-3)19-22-12-9-14-24(22)2/h6-14,18H,4-5,15-17,19-20H2,1-3H3.
What are the key properties of 2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 447.60 g/mol, XLogP of 3.10, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(2-phenylethenylsulfonyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3957883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).