4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide

C26H25N3O6S — CID 6216613

IUPAC4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C26H25N3O6S/c1-19-2-10-23(11-3-19)36(33,34)27-22-8-6-21(7-9-22)26(30)13-5-20-4-12-24(25(18-20)29(31)32)28-14-16-35-17-15-28/h2-13,18,27H,14-17H2,1H3/b13-5+
InChIKeyCSGHLXOEHWGULX-WLRTZDKTSA-N
MW507.57 g/mol
LogP4.44
Rot. Bonds8

About 4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide

4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide (PubChem CID 6216613) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
PubChem CID6216613
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Name4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C26H25N3O6S/c1-19-2-10-23(11-3-19)36(33,34)27-22-8-6-21(7-9-22)26(30)13-5-20-4-12-24(25(18-20)29(31)32)28-14-16-35-17-15-28/h2-13,18,27H,14-17H2,1H3/b13-5+
InChIKeyCSGHLXOEHWGULX-WLRTZDKTSA-N
XLogP4.44
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 6154355
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 126814445
1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide
CID 169371095
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750
N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3299574
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780805
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4559641

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide (CID 6216613) is 4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
The InChIKey is CSGHLXOEHWGULX-WLRTZDKTSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-19-2-10-23(11-3-19)36(33,34)27-22-8-6-21(7-9-22)26(30)13-5-20-4-12-24(25(18-20)29(31)32)28-14-16-35-17-15-28/h2-13,18,27H,14-17H2,1H3/b13-5+.
What are the key properties of 4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide?
4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide has a molecular weight of 507.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6216613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).