N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane

C38H49FN6O12S2 — CID 158593313

IUPACN-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane
SMILESC.C.CC(C)(C)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1.O=C(Nc1ccc(S(=O)(=O)N2CCC(F)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C20H25N3O6S.C16H16FN3O6S.2CH4/c1-20(2,3)14-10-12-22(13-11-14)30(27,28)16-6-4-15(5-7-16)21-19(24)17-8-9-18(29-17)23(25)26;17-11-7-9-19(10-8-11)27(24,25)13-3-1-12(2-4-13)18-16(21)14-5-6-15(26-14)20(22)23;;/h4-9,14H,10-13H2,1-3H3,(H,21,24);1-6,11H,7-10H2,(H,18,21);2*1H4
InChIKeyJFXVFZOFCQHLMO-UHFFFAOYSA-N
MW864.97 g/mol
LogP7.72
Rot. Bonds10

About N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane

N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane (PubChem CID 158593313) has the molecular formula C38H49FN6O12S2 and a molecular weight of 864.97 g/mol. Its IUPAC name is N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane.

Molecular Properties

Compound NameN-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane
PubChem CID158593313
Molecular FormulaC38H49FN6O12S2
Molecular Weight864.97 g/mol
Exact Mass864.28
IUPAC NameN-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane
SMILESC.C.CC(C)(C)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1.O=C(Nc1ccc(S(=O)(=O)N2CCC(F)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C20H25N3O6S.C16H16FN3O6S.2CH4/c1-20(2,3)14-10-12-22(13-11-14)30(27,28)16-6-4-15(5-7-16)21-19(24)17-8-9-18(29-17)23(25)26;17-11-7-9-19(10-8-11)27(24,25)13-3-1-12(2-4-13)18-16(21)14-5-6-15(26-14)20(22)23;;/h4-9,14H,10-13H2,1-3H3,(H,21,24);1-6,11H,7-10H2,(H,18,21);2*1H4
InChIKeyJFXVFZOFCQHLMO-UHFFFAOYSA-N
XLogP7.72
TPSA245.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.97
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrothiophene-2-carboxamide
CID 91669151
N-(3-morpholin-4-ylsulfonylphenyl)-5-nitrofuran-2-carboxamide
CID 17145961
5-nitro-N-[4-(propylsulfamoyl)phenyl]furan-2-carboxamide
CID 17146702
5-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)furan-2-carboxamide
CID 17431155
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 1011635
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 23961153
N-(3,4-difluorophenyl)-5-nitrofuran-2-carboxamide
CID 5153997
5-methyl-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide
CID 49460379
N-(3,5-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 757048
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
2-chloro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrobenzamide
CID 26862516
N-[4-[2-(dimethylamino)propanoylamino]phenyl]-5-nitrofuran-2-carboxamide
CID 155681473

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane?
The IUPAC name of N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane (CID 158593313) is N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane.
What is the SMILES notation for N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane?
The canonical SMILES for N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane is C.C.CC(C)(C)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1.O=C(Nc1ccc(S(=O)(=O)N2CCC(F)CC2)cc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane?
The InChIKey is JFXVFZOFCQHLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S.C16H16FN3O6S.2CH4/c1-20(2,3)14-10-12-22(13-11-14)30(27,28)16-6-4-15(5-7-16)21-19(24)17-8-9-18(29-17)23(25)26;17-11-7-9-19(10-8-11)27(24,25)13-3-1-12(2-4-13)18-16(21)14-5-6-15(26-14)20(22)23;;/h4-9,14H,10-13H2,1-3H3,(H,21,24);1-6,11H,7-10H2,(H,18,21);2*1H4.
What are the key properties of N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane?
N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane has a molecular weight of 864.97 g/mol, XLogP of 7.72, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;N-[4-(4-fluoropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide;methane is sourced from PubChem (CID 158593313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).