N-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene

C29H36N4O5S2 — CID 174438508

IUPACN-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene
SMILESC=CC(N1CCC(N)CC1)S(=O)(=O)c1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)s1.CCCc1ccccc1
InChIInChI=1S/C20H24N4O5S2.C9H12/c1-2-18(23-10-8-15(21)9-11-23)31(28,29)19-7-6-17(30-19)13-22-20(25)14-4-3-5-16(12-14)24(26)27;1-2-6-9-7-4-3-5-8-9/h2-7,12,15,18H,1,8-11,13,21H2,(H,22,25);3-5,7-8H,2,6H2,1H3
InChIKeyCWICPMUPSFVGFL-UHFFFAOYSA-N
MW584.76 g/mol
LogP4.93
Rot. Bonds10

About N-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene

N-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene (PubChem CID 174438508) has the molecular formula C29H36N4O5S2 and a molecular weight of 584.76 g/mol. Its IUPAC name is N-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene.

Molecular Properties

Compound NameN-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene
PubChem CID174438508
Molecular FormulaC29H36N4O5S2
Molecular Weight584.76 g/mol
Exact Mass584.21
IUPAC NameN-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene
SMILESC=CC(N1CCC(N)CC1)S(=O)(=O)c1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)s1.CCCc1ccccc1
InChIInChI=1S/C20H24N4O5S2.C9H12/c1-2-18(23-10-8-15(21)9-11-23)31(28,29)19-7-6-17(30-19)13-22-20(25)14-4-3-5-16(12-14)24(26)27;1-2-6-9-7-4-3-5-8-9/h2-7,12,15,18H,1,8-11,13,21H2,(H,22,25);3-5,7-8H,2,6H2,1H3
InChIKeyCWICPMUPSFVGFL-UHFFFAOYSA-N
XLogP4.93
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene?
The IUPAC name of N-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene (CID 174438508) is N-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene.
What is the SMILES notation for N-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene?
The canonical SMILES for N-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene is C=CC(N1CCC(N)CC1)S(=O)(=O)c1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)s1.CCCc1ccccc1.
What is the InChIKey of N-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene?
The InChIKey is CWICPMUPSFVGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S2.C9H12/c1-2-18(23-10-8-15(21)9-11-23)31(28,29)19-7-6-17(30-19)13-22-20(25)14-4-3-5-16(12-14)24(26)27;1-2-6-9-7-4-3-5-8-9/h2-7,12,15,18H,1,8-11,13,21H2,(H,22,25);3-5,7-8H,2,6H2,1H3.
What are the key properties of N-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene?
N-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene has a molecular weight of 584.76 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-(4-aminopiperidin-1-yl)prop-2-enylsulfonyl]thiophen-2-yl]methyl]-3-nitrobenzamide;propylbenzene is sourced from PubChem (CID 174438508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).