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

C59H58N8O10S4 — CID 157095856

IUPACN-[[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
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3cccc(-c4ccccc4)c3)CC2)s1)c1ccc([N+](=O)[O-])cc1.O=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3cccc(Cc4ccccc4)c3)CC2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H30N4O5S2.C29H28N4O5S2/c35-30(24-9-11-27(12-10-24)34(36)37)31-21-28-13-14-29(40-28)41(38,39)33-17-15-25(16-18-33)32-26-8-4-7-23(20-26)19-22-5-2-1-3-6-22;34-29(22-9-11-26(12-10-22)33(35)36)30-20-27-13-14-28(39-27)40(37,38)32-17-15-24(16-18-32)31-25-8-4-7-23(19-25)21-5-2-1-3-6-21/h1-14,20,25,32H,15-19,21H2,(H,31,35);1-14,19,24,31H,15-18,20H2,(H,30,34)
InChIKeyAFEWLYVGVFYQBE-UHFFFAOYSA-N
MW1167.43 g/mol
LogP10.96
Rot. Bonds19

About 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

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 (PubChem CID 157095856) has the molecular formula C59H58N8O10S4 and a molecular weight of 1167.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID157095856
Molecular FormulaC59H58N8O10S4
Molecular Weight1167.43 g/mol
Exact Mass1166.32
IUPAC NameN-[[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
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3cccc(-c4ccccc4)c3)CC2)s1)c1ccc([N+](=O)[O-])cc1.O=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3cccc(Cc4ccccc4)c3)CC2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H30N4O5S2.C29H28N4O5S2/c35-30(24-9-11-27(12-10-24)34(36)37)31-21-28-13-14-29(40-28)41(38,39)33-17-15-25(16-18-33)32-26-8-4-7-23(20-26)19-22-5-2-1-3-6-22;34-29(22-9-11-26(12-10-22)33(35)36)30-20-27-13-14-28(39-27)40(37,38)32-17-15-24(16-18-32)31-25-8-4-7-23(19-25)21-5-2-1-3-6-21/h1-14,20,25,32H,15-19,21H2,(H,31,35);1-14,19,24,31H,15-18,20H2,(H,30,34)
InChIKeyAFEWLYVGVFYQBE-UHFFFAOYSA-N
XLogP10.96
TPSA243.30 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.43
LogP ≤ 510.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-nitrobenzamide
CID 57443842
3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 57443884
3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 67403728
N-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443892
3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 67401428
4-chloro-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylfuran-2-yl]methyl]benzamide
CID 57443919
N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443879
3-nitro-2-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 142776647
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
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-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 159650638

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3cccc(-c4ccccc4)c3)CC2)s1)c1ccc([N+](=O)[O-])cc1.O=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3cccc(Cc4ccccc4)c3)CC2)s1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 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?
The InChIKey is AFEWLYVGVFYQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5S2.C29H28N4O5S2/c35-30(24-9-11-27(12-10-24)34(36)37)31-21-28-13-14-29(40-28)41(38,39)33-17-15-25(16-18-33)32-26-8-4-7-23(20-26)19-22-5-2-1-3-6-22;34-29(22-9-11-26(12-10-22)33(35)36)30-20-27-13-14-28(39-27)40(37,38)32-17-15-24(16-18-32)31-25-8-4-7-23(19-25)21-5-2-1-3-6-21/h1-14,20,25,32H,15-19,21H2,(H,31,35);1-14,19,24,31H,15-18,20H2,(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 1167.43 g/mol, XLogP of 10.96, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157095856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).