4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide

C16H17N3O7S2 — CID 55542230

IUPAC4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O7S2/c1-27(23,24)14-7-5-12(6-8-14)16(20)17-9-10-18-28(25,26)15-4-2-3-13(11-15)19(21)22/h2-8,11,18H,9-10H2,1H3,(H,17,20)
InChIKeyMLLSVXMJRHAHJO-UHFFFAOYSA-N
MW427.46 g/mol
LogP0.71
Rot. Bonds8

About 4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide

4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide (PubChem CID 55542230) has the molecular formula C16H17N3O7S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide
PubChem CID55542230
Molecular FormulaC16H17N3O7S2
Molecular Weight427.46 g/mol
Exact Mass427.05
IUPAC Name4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O7S2/c1-27(23,24)14-7-5-12(6-8-14)16(20)17-9-10-18-28(25,26)15-4-2-3-13(11-15)19(21)22/h2-8,11,18H,9-10H2,1H3,(H,17,20)
InChIKeyMLLSVXMJRHAHJO-UHFFFAOYSA-N
XLogP0.71
TPSA152.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 60593476
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166404445
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 108573729
N-[2-(methanesulfonamido)ethyl]-4-nitrobenzamide
CID 40718557
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 18108738
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-phenylthiophene-2-carboxamide
CID 60593082
4-ethoxy-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 108572022
2-(diethylamino)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-2-phenylacetamide
CID 56552597
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
CID 119755146

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide?
The IUPAC name of 4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide (CID 55542230) is 4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide.
What is the SMILES notation for 4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide?
The canonical SMILES for 4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide is CS(=O)(=O)c1ccc(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide?
The InChIKey is MLLSVXMJRHAHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S2/c1-27(23,24)14-7-5-12(6-8-14)16(20)17-9-10-18-28(25,26)15-4-2-3-13(11-15)19(21)22/h2-8,11,18H,9-10H2,1H3,(H,17,20).
What are the key properties of 4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide?
4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide has a molecular weight of 427.46 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide is sourced from PubChem (CID 55542230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).