N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide

C16H19N3O5S2 — CID 47063674

IUPACN-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NC(C)c2ccc(S(=O)(=O)N(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5S2/c1-10(12-5-7-13(8-6-12)26(23,24)18(3)4)17-16(20)15-9-14(19(21)22)11(2)25-15/h5-10H,1-4H3,(H,17,20)
InChIKeyDIDYMADTXMRHPI-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.71
Rot. Bonds6

About N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 47063674) has the molecular formula C16H19N3O5S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID47063674
Molecular FormulaC16H19N3O5S2
Molecular Weight397.48 g/mol
Exact Mass397.08
IUPAC NameN-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)NC(C)c2ccc(S(=O)(=O)N(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5S2/c1-10(12-5-7-13(8-6-12)26(23,24)18(3)4)17-16(20)15-9-14(19(21)22)11(2)25-15/h5-10H,1-4H3,(H,17,20)
InChIKeyDIDYMADTXMRHPI-UHFFFAOYSA-N
XLogP2.71
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 60535171
4-(dimethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 2914743
4-amino-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]butanamide
CID 119299114
2-amino-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylphenyl)acetamide
CID 120667680
3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 167843901
N-(3-aminobutyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 119497617
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 55894651
N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-methylthiophene-2-carboxamide
CID 31526246
4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide
CID 26468357
3-amino-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]butanamide;hydrochloride
CID 119741190
7-amino-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]heptanamide
CID 119741155
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55893503

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 47063674) is N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)NC(C)c2ccc(S(=O)(=O)N(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is DIDYMADTXMRHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S2/c1-10(12-5-7-13(8-6-12)26(23,24)18(3)4)17-16(20)15-9-14(19(21)22)11(2)25-15/h5-10H,1-4H3,(H,17,20).
What are the key properties of N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 47063674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).