N-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide

C24H25N5O6S2 — CID 57443842

IUPACN-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NC2CCN(S(=O)(=O)c3ccc(CNC(=O)c4cccc([N+](=O)[O-])c4)s3)CC2)cc1
InChIInChI=1S/C24H25N5O6S2/c25-23(30)16-4-6-18(7-5-16)27-19-10-12-28(13-11-19)37(34,35)22-9-8-21(36-22)15-26-24(31)17-2-1-3-20(14-17)29(32)33/h1-9,14,19,27H,10-13,15H2,(H2,25,30)(H,26,31)
InChIKeyKQRCUPACJOIEGV-UHFFFAOYSA-N
MW543.63 g/mol
LogP2.95
Rot. Bonds9

About N-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide

N-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide (PubChem CID 57443842) has the molecular formula C24H25N5O6S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is N-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide
PubChem CID57443842
Molecular FormulaC24H25N5O6S2
Molecular Weight543.63 g/mol
Exact Mass543.12
IUPAC NameN-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NC2CCN(S(=O)(=O)c3ccc(CNC(=O)c4cccc([N+](=O)[O-])c4)s3)CC2)cc1
InChIInChI=1S/C24H25N5O6S2/c25-23(30)16-4-6-18(7-5-16)27-19-10-12-28(13-11-19)37(34,35)22-9-8-21(36-22)15-26-24(31)17-2-1-3-20(14-17)29(32)33/h1-9,14,19,27H,10-13,15H2,(H2,25,30)(H,26,31)
InChIKeyKQRCUPACJOIEGV-UHFFFAOYSA-N
XLogP2.95
TPSA164.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 67403728
3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 57443884
N-[[5-[4-(2-methoxyanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-nitrobenzamide;4-nitro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 158824492
N-[[5-[4-(3-benzylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-nitrobenzamide;4-nitro-N-[[5-[4-(3-phenylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 157095856
3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 142776647
3-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 142776617
N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443879
[5-[4-[(3-nitrobenzoyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methylimino-(3-nitrobenzoyl)iminoazanium
CID 175247307
4-chloro-N-[[5-[4-(4-chloroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 87631975
4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide
CID 57443919
4-chloro-N-[[5-[4-(6-nitrobenzimidazol-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 11489846
3-methoxy-N-[[5-[4-(2-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;3-methoxy-N-[[5-[4-(4-propylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 87632112

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide (CID 57443842) is N-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide is NC(=O)c1ccc(NC2CCN(S(=O)(=O)c3ccc(CNC(=O)c4cccc([N+](=O)[O-])c4)s3)CC2)cc1.
What is the InChIKey of N-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide?
The InChIKey is KQRCUPACJOIEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6S2/c25-23(30)16-4-6-18(7-5-16)27-19-10-12-28(13-11-19)37(34,35)22-9-8-21(36-22)15-26-24(31)17-2-1-3-20(14-17)29(32)33/h1-9,14,19,27H,10-13,15H2,(H2,25,30)(H,26,31).
What are the key properties of N-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide?
N-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide has a molecular weight of 543.63 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 57443842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).