3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide

C26H28N4O7S — CID 67423419

IUPAC3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide
SMILESNC(=O)c1cccc(S(=O)(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)c1Oc1ccccc1
InChIInChI=1S/C26H28N4O7S/c27-26(31)21-8-4-9-24(25(21)37-19-6-2-1-3-7-19)38(34,35)20-10-11-22(23(18-20)30(32)33)28-12-5-13-29-14-16-36-17-15-29/h1-4,6-11,18,28H,5,12-17H2,(H2,27,31)
InChIKeyQBPIRIKBDIUEMG-UHFFFAOYSA-N
MW540.60 g/mol
LogP3.45
Rot. Bonds11

About 3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide

3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide (PubChem CID 67423419) has the molecular formula C26H28N4O7S and a molecular weight of 540.60 g/mol. Its IUPAC name is 3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide.

Molecular Properties

Compound Name3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide
PubChem CID67423419
Molecular FormulaC26H28N4O7S
Molecular Weight540.60 g/mol
Exact Mass540.17
IUPAC Name3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide
SMILESNC(=O)c1cccc(S(=O)(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)c1Oc1ccccc1
InChIInChI=1S/C26H28N4O7S/c27-26(31)21-8-4-9-24(25(21)37-19-6-2-1-3-7-19)38(34,35)20-10-11-22(23(18-20)30(32)33)28-12-5-13-29-14-16-36-17-15-29/h1-4,6-11,18,28H,5,12-17H2,(H2,27,31)
InChIKeyQBPIRIKBDIUEMG-UHFFFAOYSA-N
XLogP3.45
TPSA154.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-6-phenoxycyclohexa-2,4-diene-1-carboxamide
CID 67423417
4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
CID 87316206
3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 67513850
4-(3-morpholin-4-ylpropylamino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 5021218
3-[4-[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 159939631
5-bromo-4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 116736925
3-[4-[(3-methoxy-2,2-dimethylpropyl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 67193974
2-[2-amino-4-(3-morpholin-4-ylpropyl)-3-nitrophenyl]sulfonylbenzamide
CID 67432974
5-(4-aminophenoxy)-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 58905635
3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 67514349
3-[4-[(3,3-difluorocyclobutyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 154465470
N-(2-morpholin-4-yl-1-phenylethyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24505188

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide?
The IUPAC name of 3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide (CID 67423419) is 3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide.
What is the SMILES notation for 3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide?
The canonical SMILES for 3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide is NC(=O)c1cccc(S(=O)(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)c1Oc1ccccc1.
What is the InChIKey of 3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide?
The InChIKey is QBPIRIKBDIUEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O7S/c27-26(31)21-8-4-9-24(25(21)37-19-6-2-1-3-7-19)38(34,35)20-10-11-22(23(18-20)30(32)33)28-12-5-13-29-14-16-36-17-15-29/h1-4,6-11,18,28H,5,12-17H2,(H2,27,31).
What are the key properties of 3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide?
3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide has a molecular weight of 540.60 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonyl-2-phenoxybenzamide is sourced from PubChem (CID 67423419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).