1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea

C31H39N5O4S — CID 66818354

IUPAC1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
SMILESCc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(CCCC/C=C/c1ccccc1)NC2=O
InChIInChI=1S/C31H39N5O4S/c1-23-21-26(35(3)30(32)38)22-24(2)27(23)15-20-41(39,40)36-18-16-31(17-19-36)29(37)33-28(34-31)14-10-5-4-7-11-25-12-8-6-9-13-25/h6-9,11-13,15,20-22H,4-5,10,14,16-19H2,1-3H3,(H2,32,38)(H,33,34,37)/b11-7+,20-15+
InChIKeyIUXQPWSFZGAPDM-GAIYLIIJSA-N
MW577.75 g/mol
LogP4.76
Rot. Bonds10

About 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea

1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea (PubChem CID 66818354) has the molecular formula C31H39N5O4S and a molecular weight of 577.75 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
PubChem CID66818354
Molecular FormulaC31H39N5O4S
Molecular Weight577.75 g/mol
Exact Mass577.27
IUPAC Name1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
SMILESCc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(CCCC/C=C/c1ccccc1)NC2=O
InChIInChI=1S/C31H39N5O4S/c1-23-21-26(35(3)30(32)38)22-24(2)27(23)15-20-41(39,40)36-18-16-31(17-19-36)29(37)33-28(34-31)14-10-5-4-7-11-25-12-8-6-9-13-25/h6-9,11-13,15,20-22H,4-5,10,14,16-19H2,1-3H3,(H2,32,38)(H,33,34,37)/b11-7+,20-15+
InChIKeyIUXQPWSFZGAPDM-GAIYLIIJSA-N
XLogP4.76
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.75
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?
The IUPAC name of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea (CID 66818354) is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea.
What is the SMILES notation for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?
The canonical SMILES for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea is Cc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(CCCC/C=C/c1ccccc1)NC2=O.
What is the InChIKey of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?
The InChIKey is IUXQPWSFZGAPDM-GAIYLIIJSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-23-21-26(35(3)30(32)38)22-24(2)27(23)15-20-41(39,40)36-18-16-31(17-19-36)29(37)33-28(34-31)14-10-5-4-7-11-25-12-8-6-9-13-25/h6-9,11-13,15,20-22H,4-5,10,14,16-19H2,1-3H3,(H2,32,38)(H,33,34,37)/b11-7+,20-15+.
What are the key properties of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?
1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea has a molecular weight of 577.75 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[(E)-6-phenylhex-5-enyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea is sourced from PubChem (CID 66818354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).