N-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide

C18H19N3O6S — CID 1108114

IUPACN-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C18H19N3O6S/c22-18(19-10-12-27-13-11-19)14-20(15-6-2-1-3-7-15)28(25,26)17-9-5-4-8-16(17)21(23)24/h1-9H,10-14H2
InChIKeyRGIDXFRJUPDTTI-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.65
Rot. Bonds6

About N-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide

N-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide (PubChem CID 1108114) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide
PubChem CID1108114
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameN-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C18H19N3O6S/c22-18(19-10-12-27-13-11-19)14-20(15-6-2-1-3-7-15)28(25,26)17-9-5-4-8-16(17)21(23)24/h1-9H,10-14H2
InChIKeyRGIDXFRJUPDTTI-UHFFFAOYSA-N
XLogP1.65
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.65
H-Bond Donors ≤ 50
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-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide (CID 1108114) is N-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide is O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1.
What is the InChIKey of N-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide?
The InChIKey is RGIDXFRJUPDTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c22-18(19-10-12-27-13-11-19)14-20(15-6-2-1-3-7-15)28(25,26)17-9-5-4-8-16(17)21(23)24/h1-9H,10-14H2.
What are the key properties of N-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide?
N-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide has a molecular weight of 405.43 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-2-oxoethyl)-2-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 1108114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).