N-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide

C18H14N2O6S2 — CID 1242566

IUPACN-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide
SMILESCOc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H14N2O6S2/c1-26-16-9-7-14(8-10-16)19(28(24,25)17-6-3-11-27-17)18(21)13-4-2-5-15(12-13)20(22)23/h2-12H,1H3
InChIKeyVXKKSXMQGPJEQQ-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.70
Rot. Bonds6

About N-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide

N-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide (PubChem CID 1242566) has the molecular formula C18H14N2O6S2 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide
PubChem CID1242566
Molecular FormulaC18H14N2O6S2
Molecular Weight418.45 g/mol
Exact Mass418.03
IUPAC NameN-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide
SMILESCOc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H14N2O6S2/c1-26-16-9-7-14(8-10-16)19(28(24,25)17-6-3-11-27-17)18(21)13-4-2-5-15(12-13)20(22)23/h2-12H,1H3
InChIKeyVXKKSXMQGPJEQQ-UHFFFAOYSA-N
XLogP3.70
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide?
The IUPAC name of N-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide (CID 1242566) is N-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide is COc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide?
The InChIKey is VXKKSXMQGPJEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6S2/c1-26-16-9-7-14(8-10-16)19(28(24,25)17-6-3-11-27-17)18(21)13-4-2-5-15(12-13)20(22)23/h2-12H,1H3.
What are the key properties of N-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide?
N-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide has a molecular weight of 418.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-nitro-N-thiophen-2-ylsulfonylbenzamide is sourced from PubChem (CID 1242566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).