N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide

C23H31N3O3S — CID 3329821

IUPACN-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide
SMILESC=CCN(CC(=O)N(Cc1cccn1C)CC(C)C)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-5-14-26(30(28,29)16-13-21-10-7-6-8-11-21)19-23(27)25(17-20(2)3)18-22-12-9-15-24(22)4/h5-13,15-16,20H,1,14,17-19H2,2-4H3
InChIKeyCLBHMKULIHPCRC-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.50
Rot. Bonds11

About N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide

N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide (PubChem CID 3329821) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide
PubChem CID3329821
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide
SMILESC=CCN(CC(=O)N(Cc1cccn1C)CC(C)C)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-5-14-26(30(28,29)16-13-21-10-7-6-8-11-21)19-23(27)25(17-20(2)3)18-22-12-9-15-24(22)4/h5-13,15-16,20H,1,14,17-19H2,2-4H3
InChIKeyCLBHMKULIHPCRC-UHFFFAOYSA-N
XLogP3.50
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide?
The IUPAC name of N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide (CID 3329821) is N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide?
The canonical SMILES for N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide is C=CCN(CC(=O)N(Cc1cccn1C)CC(C)C)S(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide?
The InChIKey is CLBHMKULIHPCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-5-14-26(30(28,29)16-13-21-10-7-6-8-11-21)19-23(27)25(17-20(2)3)18-22-12-9-15-24(22)4/h5-13,15-16,20H,1,14,17-19H2,2-4H3.
What are the key properties of N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide?
N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide has a molecular weight of 429.59 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[2-phenylethenylsulfonyl(prop-2-enyl)amino]acetamide is sourced from PubChem (CID 3329821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).