2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide

C20H24N4O6S — CID 67432974

IUPAC2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide
SMILESNC(=O)c1ccccc1S(=O)(=O)c1ccc(CCCN2CCOCC2)c([N+](=O)[O-])c1N
InChIInChI=1S/C20H24N4O6S/c21-18-17(31(28,29)16-6-2-1-5-15(16)20(22)25)8-7-14(19(18)24(26)27)4-3-9-23-10-12-30-13-11-23/h1-2,5-8H,3-4,9-13,21H2,(H2,22,25)
InChIKeyHIJONWQQIGCMIA-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.37
Rot. Bonds8

About 2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide

2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67432974) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide
PubChem CID67432974
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide
SMILESNC(=O)c1ccccc1S(=O)(=O)c1ccc(CCCN2CCOCC2)c([N+](=O)[O-])c1N
InChIInChI=1S/C20H24N4O6S/c21-18-17(31(28,29)16-6-2-1-5-15(16)20(22)25)8-7-14(19(18)24(26)27)4-3-9-23-10-12-30-13-11-23/h1-2,5-8H,3-4,9-13,21H2,(H2,22,25)
InChIKeyHIJONWQQIGCMIA-UHFFFAOYSA-N
XLogP1.37
TPSA158.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[5-amino-6-(3-morpholin-4-ylpropyl)-5-nitrocyclohexa-1,3-dien-1-yl]sulfonylbenzamide
CID 67432973
3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide
CID 67423419
2,3-diamino-4-(2-morpholin-4-ylethyl)benzamide
CID 18937435
2-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide
CID 142798440
2-amino-3-(2-morpholin-4-ylethylamino)benzamide
CID 113332479
3-(2-morpholin-4-ylethyl)-4-nitrobenzene-1,2-dicarboxamide
CID 70118969
3-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 68502987
4-[2-(3-morpholin-4-ylpropyl)phenyl]-1-phenylbutan-1-one
CID 54071748
2-(4-morpholin-4-ylbutyl)phenol
CID 142043469
N,N-dimethyl-2-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 170869990
2-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 81242131
2-(aminomethyl)-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43348234

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide (CID 67432974) is 2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide is NC(=O)c1ccccc1S(=O)(=O)c1ccc(CCCN2CCOCC2)c([N+](=O)[O-])c1N.
What is the InChIKey of 2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is HIJONWQQIGCMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c21-18-17(31(28,29)16-6-2-1-5-15(16)20(22)25)8-7-14(19(18)24(26)27)4-3-9-23-10-12-30-13-11-23/h1-2,5-8H,3-4,9-13,21H2,(H2,22,25).
What are the key properties of 2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide?
2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 448.50 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67432974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).