(3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate

C18H14N2O6S2 — CID 4309951

IUPAC(3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H14N2O6S2/c21-18(26-12-13-3-1-4-16(11-13)20(22)23)14-6-8-15(9-7-14)19-28(24,25)17-5-2-10-27-17/h1-11,19H,12H2
InChIKeyIACFLKLPUKOFDP-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.81
Rot. Bonds7

About (3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate

(3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 4309951) has the molecular formula C18H14N2O6S2 and a molecular weight of 418.45 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID4309951
Molecular FormulaC18H14N2O6S2
Molecular Weight418.45 g/mol
Exact Mass418.03
IUPAC Name(3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H14N2O6S2/c21-18(26-12-13-3-1-4-16(11-13)20(22)23)14-6-8-15(9-7-14)19-28(24,25)17-5-2-10-27-17/h1-11,19H,12H2
InChIKeyIACFLKLPUKOFDP-UHFFFAOYSA-N
XLogP3.81
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.81
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

[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4255164
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4186820
N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 768865
(3-chlorophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25043128
N-[(E)-(3-nitrophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 18231366
N-[[3-(methoxymethyl)phenyl]methyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 55727615
(3-nitrophenyl)methyl 3-acetamidobenzoate
CID 2582139
(4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 2412693
N-[1-(4-nitrophenyl)ethylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 4246349
N-[(4-nitrophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 2370561
N-[(E)-1-(4-nitrophenyl)ethylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6047512
N-[[3-(phenoxymethyl)phenyl]methyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 55954536

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of (3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate (CID 4309951) is (3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for (3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate is O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of (3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is IACFLKLPUKOFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6S2/c21-18(26-12-13-3-1-4-16(11-13)20(22)23)14-6-8-15(9-7-14)19-28(24,25)17-5-2-10-27-17/h1-11,19H,12H2.
What are the key properties of (3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate?
(3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 418.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 4309951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).