N-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide

C19H27N3O4S — CID 113052281

IUPACN-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESC=CCN(CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(C)=O
InChIInChI=1S/C19H27N3O4S/c1-3-12-21(16(2)23)15-11-20-19(24)17-7-9-18(10-8-17)27(25,26)22-13-5-4-6-14-22/h3,7-10H,1,4-6,11-15H2,2H3,(H,20,24)
InChIKeyQXAJBPNWNBWHKM-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.63
Rot. Bonds8

About N-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide

N-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 113052281) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide
PubChem CID113052281
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC NameN-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESC=CCN(CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(C)=O
InChIInChI=1S/C19H27N3O4S/c1-3-12-21(16(2)23)15-11-20-19(24)17-7-9-18(10-8-17)27(25,26)22-13-5-4-6-14-22/h3,7-10H,1,4-6,11-15H2,2H3,(H,20,24)
InChIKeyQXAJBPNWNBWHKM-UHFFFAOYSA-N
XLogP1.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[acetyl(2-methylpropyl)amino]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 113052548
N-[2-[di(propan-2-yl)amino]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8919211
dimethyl-[2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]ethyl]azanium
CID 4992823
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
CID 8886320
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]ethyl-di(propan-2-yl)azanium
CID 8919223
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
CID 108736462
methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate
CID 8698092
4-(azepan-1-ylsulfonyl)-N',N'-dimethylbenzohydrazide
CID 9163758
4-(azepan-1-ylsulfonyl)-N-[[1-(dimethylamino)cyclohexyl]methyl]benzamide
CID 4881417

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide (CID 113052281) is N-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide is C=CCN(CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(C)=O.
What is the InChIKey of N-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is QXAJBPNWNBWHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-3-12-21(16(2)23)15-11-20-19(24)17-7-9-18(10-8-17)27(25,26)22-13-5-4-6-14-22/h3,7-10H,1,4-6,11-15H2,2H3,(H,20,24).
What are the key properties of N-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide?
N-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 393.51 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl(prop-2-enyl)amino]ethyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 113052281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).