4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide

C26H30ClN7O4S — CID 175663544

IUPAC4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCN(C)c1nc(NCCNS(=O)(=O)c2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C26H30ClN7O4S/c1-33(2)25-30-24(31-26(32-25)34-15-17-38-18-16-34)28-13-14-29-39(36,37)22-10-6-20(7-11-22)23(35)12-5-19-3-8-21(27)9-4-19/h3-12,29H,13-18H2,1-2H3,(H,28,30,31,32)/b12-5+
InChIKeyDJAWBGHBXPKNPI-LFYBBSHMSA-N
MW572.09 g/mol
LogP2.71
Rot. Bonds11

About 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide

4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 175663544) has the molecular formula C26H30ClN7O4S and a molecular weight of 572.09 g/mol. Its IUPAC name is 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID175663544
Molecular FormulaC26H30ClN7O4S
Molecular Weight572.09 g/mol
Exact Mass571.18
IUPAC Name4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCN(C)c1nc(NCCNS(=O)(=O)c2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C26H30ClN7O4S/c1-33(2)25-30-24(31-26(32-25)34-15-17-38-18-16-34)28-13-14-29-39(36,37)22-10-6-20(7-11-22)23(35)12-5-19-3-8-21(27)9-4-19/h3-12,29H,13-18H2,1-2H3,(H,28,30,31,32)/b12-5+
InChIKeyDJAWBGHBXPKNPI-LFYBBSHMSA-N
XLogP2.71
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.09
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide (CID 175663544) is 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide is CN(C)c1nc(NCCNS(=O)(=O)c2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is DJAWBGHBXPKNPI-LFYBBSHMSA-N. The full InChI is InChI=1S/C26H30ClN7O4S/c1-33(2)25-30-24(31-26(32-25)34-15-17-38-18-16-34)28-13-14-29-39(36,37)22-10-6-20(7-11-22)23(35)12-5-19-3-8-21(27)9-4-19/h3-12,29H,13-18H2,1-2H3,(H,28,30,31,32)/b12-5+.
What are the key properties of 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide?
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 572.09 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-[2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 175663544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).