N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide

C18H14N2O5S2 — CID 90613030

IUPACN-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
SMILESO=C(c1ccccc1)c1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C18H14N2O5S2/c21-18(13-6-2-1-3-7-13)16-11-10-14(26-16)12-19-27(24,25)17-9-5-4-8-15(17)20(22)23/h1-11,19H,12H2
InChIKeyQDNHGFDPLGRXLR-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.37
Rot. Bonds7

About N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide

N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 90613030) has the molecular formula C18H14N2O5S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID90613030
Molecular FormulaC18H14N2O5S2
Molecular Weight402.45 g/mol
Exact Mass402.03
IUPAC NameN-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
SMILESO=C(c1ccccc1)c1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C18H14N2O5S2/c21-18(13-6-2-1-3-7-13)16-11-10-14(26-16)12-19-27(24,25)17-9-5-4-8-15(17)20(22)23/h1-11,19H,12H2
InChIKeyQDNHGFDPLGRXLR-UHFFFAOYSA-N
XLogP3.37
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.37
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-[(5-benzoylthiophen-2-yl)methyl]-N'-(2-nitrophenyl)oxamide
CID 90613118
2-nitro-N-phenacylbenzenesulfonamide
CID 12517296
N-[(5-benzoylthiophen-2-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide
CID 90613039
N-[(5-benzoylthiophen-2-yl)methyl]-5-ethyl-2-methoxybenzenesulfonamide
CID 90613047
N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 90612908
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
N-[(5-benzoylthiophen-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 90613246
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N'-hydroxy-2-[(2-nitrophenyl)sulfonylamino]ethanimidamide
CID 135248443
2-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 32682697

Frequently Asked Questions

What is the IUPAC name of N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide (CID 90613030) is N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide is O=C(c1ccccc1)c1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is QDNHGFDPLGRXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S2/c21-18(13-6-2-1-3-7-13)16-11-10-14(26-16)12-19-27(24,25)17-9-5-4-8-15(17)20(22)23/h1-11,19H,12H2.
What are the key properties of N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide?
N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 402.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzoylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 90613030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).