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

C47H49N9O13S4 — CID 158824492

IUPACN-[[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
SMILESCOc1ccccc1NC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3)s2)CC1.O=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3cccc([N+](=O)[O-])c3)CC2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N4O6S2.C23H23N5O7S2/c1-34-22-5-3-2-4-21(22)26-18-12-14-27(15-13-18)36(32,33)23-11-10-20(35-23)16-25-24(29)17-6-8-19(9-7-17)28(30)31;29-23(16-4-6-19(7-5-16)27(30)31)24-15-21-8-9-22(36-21)37(34,35)26-12-10-17(11-13-26)25-18-2-1-3-20(14-18)28(32)33/h2-11,18,26H,12-16H2,1H3,(H,25,29);1-9,14,17,25H,10-13,15H2,(H,24,29)
InChIKeyIWHCUYXLLKCXCP-UHFFFAOYSA-N
MW1076.23 g/mol
LogP7.62
Rot. Bonds18

About 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

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 (PubChem CID 158824492) has the molecular formula C47H49N9O13S4 and a molecular weight of 1076.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID158824492
Molecular FormulaC47H49N9O13S4
Molecular Weight1076.23 g/mol
Exact Mass1075.23
IUPAC NameN-[[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
SMILESCOc1ccccc1NC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3)s2)CC1.O=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3cccc([N+](=O)[O-])c3)CC2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N4O6S2.C23H23N5O7S2/c1-34-22-5-3-2-4-21(22)26-18-12-14-27(15-13-18)36(32,33)23-11-10-20(35-23)16-25-24(29)17-6-8-19(9-7-17)28(30)31;29-23(16-4-6-19(7-5-16)27(30)31)24-15-21-8-9-22(36-21)37(34,35)26-12-10-17(11-13-26)25-18-2-1-3-20(14-18)28(32)33/h2-11,18,26H,12-16H2,1H3,(H,25,29);1-9,14,17,25H,10-13,15H2,(H,24,29)
InChIKeyIWHCUYXLLKCXCP-UHFFFAOYSA-N
XLogP7.62
TPSA295.67 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.23
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1NC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3)s2)CC1.O=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3cccc([N+](=O)[O-])c3)CC2)s1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 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?
The InChIKey is IWHCUYXLLKCXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S2.C23H23N5O7S2/c1-34-22-5-3-2-4-21(22)26-18-12-14-27(15-13-18)36(32,33)23-11-10-20(35-23)16-25-24(29)17-6-8-19(9-7-17)28(30)31;29-23(16-4-6-19(7-5-16)27(30)31)24-15-21-8-9-22(36-21)37(34,35)26-12-10-17(11-13-26)25-18-2-1-3-20(14-18)28(32)33/h2-11,18,26H,12-16H2,1H3,(H,25,29);1-9,14,17,25H,10-13,15H2,(H,24,29).
What are the key properties of 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?
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 has a molecular weight of 1076.23 g/mol, XLogP of 7.62, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158824492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).