N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide

C20H17BrN2O5S — CID 25047036

IUPACN-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
SMILESO=C1C(N2CCOCC2)=C(S(=O)(=O)Nc2ccc(Br)cc2)C(=O)c2ccccc21
InChIInChI=1S/C20H17BrN2O5S/c21-13-5-7-14(8-6-13)22-29(26,27)20-17(23-9-11-28-12-10-23)18(24)15-3-1-2-4-16(15)19(20)25/h1-8,22H,9-12H2
InChIKeyQSGBBEMWEBJUHP-UHFFFAOYSA-N
MW477.34 g/mol
LogP2.81
Rot. Bonds4

About N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide

N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide (PubChem CID 25047036) has the molecular formula C20H17BrN2O5S and a molecular weight of 477.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
PubChem CID25047036
Molecular FormulaC20H17BrN2O5S
Molecular Weight477.34 g/mol
Exact Mass476.00
IUPAC NameN-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
SMILESO=C1C(N2CCOCC2)=C(S(=O)(=O)Nc2ccc(Br)cc2)C(=O)c2ccccc21
InChIInChI=1S/C20H17BrN2O5S/c21-13-5-7-14(8-6-13)22-29(26,27)20-17(23-9-11-28-12-10-23)18(24)15-3-1-2-4-16(15)19(20)25/h1-8,22H,9-12H2
InChIKeyQSGBBEMWEBJUHP-UHFFFAOYSA-N
XLogP2.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide?
The IUPAC name of N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide (CID 25047036) is N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide?
The canonical SMILES for N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide is O=C1C(N2CCOCC2)=C(S(=O)(=O)Nc2ccc(Br)cc2)C(=O)c2ccccc21.
What is the InChIKey of N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide?
The InChIKey is QSGBBEMWEBJUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5S/c21-13-5-7-14(8-6-13)22-29(26,27)20-17(23-9-11-28-12-10-23)18(24)15-3-1-2-4-16(15)19(20)25/h1-8,22H,9-12H2.
What are the key properties of N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide?
N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide has a molecular weight of 477.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide is sourced from PubChem (CID 25047036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).