2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide

C20H26N4O6S — CID 67432973

IUPAC2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide
SMILESNC(=O)c1ccccc1S(=O)(=O)C1=CC=CC(N)([N+](=O)[O-])C1CCCN1CCOCC1
InChIInChI=1S/C20H26N4O6S/c21-19(25)15-5-1-2-7-17(15)31(28,29)18-8-3-9-20(22,24(26)27)16(18)6-4-10-23-11-13-30-14-12-23/h1-3,5,7-9,16H,4,6,10-14,22H2,(H2,21,25)
InChIKeyNCCGSKUMYOCZQG-UHFFFAOYSA-N
MW450.52 g/mol
LogP0.67
Rot. Bonds8

About 2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide

2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide (PubChem CID 67432973) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide
PubChem CID67432973
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Name2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide
SMILESNC(=O)c1ccccc1S(=O)(=O)C1=CC=CC(N)([N+](=O)[O-])C1CCCN1CCOCC1
InChIInChI=1S/C20H26N4O6S/c21-19(25)15-5-1-2-7-17(15)31(28,29)18-8-3-9-20(22,24(26)27)16(18)6-4-10-23-11-13-30-14-12-23/h1-3,5,7-9,16H,4,6,10-14,22H2,(H2,21,25)
InChIKeyNCCGSKUMYOCZQG-UHFFFAOYSA-N
XLogP0.67
TPSA158.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide
CID 67432974
3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide
CID 67423419
1-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 153402720
6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide
CID 67423417
2-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 81242131
2-(aminomethyl)-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43348234
2-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]sulfonyl]benzamide
CID 176878991
3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide
CID 70118969
1-hydroxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-sulfonamide
CID 70180257
2-amino-3-(2-morpholin-4-ylethylamino)benzamide
CID 113332479
2-benzoyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide;hydrochloride
CID 3086747
10-morpholin-4-yldecyl 2,2-diphenylacetate
CID 97355396

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide?
The IUPAC name of 2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide (CID 67432973) is 2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide.
What is the SMILES notation for 2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide?
The canonical SMILES for 2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide is NC(=O)c1ccccc1S(=O)(=O)C1=CC=CC(N)([N+](=O)[O-])C1CCCN1CCOCC1.
What is the InChIKey of 2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide?
The InChIKey is NCCGSKUMYOCZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6S/c21-19(25)15-5-1-2-7-17(15)31(28,29)18-8-3-9-20(22,24(26)27)16(18)6-4-10-23-11-13-30-14-12-23/h1-3,5,7-9,16H,4,6,10-14,22H2,(H2,21,25).
What are the key properties of 2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide?
2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide has a molecular weight of 450.52 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide is sourced from PubChem (CID 67432973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).