N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide

C17H17N3O6S — CID 2961129

IUPACN-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1)N1CCOCC1
InChIInChI=1S/C17H17N3O6S/c21-17(19-7-9-26-10-8-19)13-3-1-4-14(11-13)18-27(24,25)16-6-2-5-15(12-16)20(22)23/h1-6,11-12,18H,7-10H2
InChIKeyVNSBHVVMFXNSGC-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.87
Rot. Bonds5

About N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide

N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide (PubChem CID 2961129) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide
PubChem CID2961129
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC NameN-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1)N1CCOCC1
InChIInChI=1S/C17H17N3O6S/c21-17(19-7-9-26-10-8-19)13-3-1-4-14(11-13)18-27(24,25)16-6-2-5-15(12-16)20(22)23/h1-6,11-12,18H,7-10H2
InChIKeyVNSBHVVMFXNSGC-UHFFFAOYSA-N
XLogP1.87
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide (CID 2961129) is N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide is O=C(c1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1)N1CCOCC1.
What is the InChIKey of N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is VNSBHVVMFXNSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c21-17(19-7-9-26-10-8-19)13-3-1-4-14(11-13)18-27(24,25)16-6-2-5-15(12-16)20(22)23/h1-6,11-12,18H,7-10H2.
What are the key properties of N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide?
N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 391.41 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2961129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).