N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide

C16H17N3O6S2 — CID 4791406

IUPACN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C16H17N3O6S2/c1-11-2-3-12(17-16(20)13-4-5-15(26-13)19(21)22)10-14(11)27(23,24)18-6-8-25-9-7-18/h2-5,10H,6-9H2,1H3,(H,17,20)
InChIKeyIYOYRXNSHLXJBV-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.24
Rot. Bonds5

About N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide

N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide (PubChem CID 4791406) has the molecular formula C16H17N3O6S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide
PubChem CID4791406
Molecular FormulaC16H17N3O6S2
Molecular Weight411.46 g/mol
Exact Mass411.06
IUPAC NameN-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C16H17N3O6S2/c1-11-2-3-12(17-16(20)13-4-5-15(26-13)19(21)22)10-14(11)27(23,24)18-6-8-25-9-7-18/h2-5,10H,6-9H2,1H3,(H,17,20)
InChIKeyIYOYRXNSHLXJBV-UHFFFAOYSA-N
XLogP2.24
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide
CID 4009096
N-(4-(Morpholinosulfonyl)phenyl)-5-nitrothiophene-2-carboxamide
CID 24982541
5-bromo-N-(4-methylphenyl)-4-(4-morpholinylsulfonyl)-2-thiophenecarboxamide
CID 992214
4-ethyl-5-methyl-N-[4-(4-morpholinylsulfonyl)phenyl]-3-thiophenecarboxamide
CID 1246818
4-(morpholin-4-ylsulfonyl)-N-(3-nitrophenyl)thiophene-2-carboxamide
CID 2245780
N-(3-morpholin-4-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 4188174
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-5-methylthiophene-2-carboxamide
CID 4573908
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 5176676
N-[3-(4-methyl-3-morpholin-4-ylsulfonylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 16305646
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-4-ethyl-5-methylthiophene-2-carboxamide
CID 16546078
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 24687499
N-methyl-4-[[2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetyl]amino]benzamide
CID 24980303

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide (CID 4791406) is N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide is Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is IYOYRXNSHLXJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S2/c1-11-2-3-12(17-16(20)13-4-5-15(26-13)19(21)22)10-14(11)27(23,24)18-6-8-25-9-7-18/h2-5,10H,6-9H2,1H3,(H,17,20).
What are the key properties of N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide?
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 4791406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).