1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea

C27H25N5O4S — CID 67013064

IUPAC1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea
SMILESO=C(NCCNNS(=O)(=O)c1ccccc1)Nc1ccc(C(=O)C=Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H25N5O4S/c33-26(17-16-22-13-10-20-6-4-5-9-25(20)30-22)21-11-14-23(15-12-21)31-27(34)28-18-19-29-32-37(35,36)24-7-2-1-3-8-24/h1-17,29,32H,18-19H2,(H2,28,31,34)
InChIKeyWMEMYUIZSGWVCQ-UHFFFAOYSA-N
MW515.60 g/mol
LogP3.74
Rot. Bonds10

About 1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea

1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea (PubChem CID 67013064) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is 1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea
PubChem CID67013064
Molecular FormulaC27H25N5O4S
Molecular Weight515.60 g/mol
Exact Mass515.16
IUPAC Name1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea
SMILESO=C(NCCNNS(=O)(=O)c1ccccc1)Nc1ccc(C(=O)C=Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H25N5O4S/c33-26(17-16-22-13-10-20-6-4-5-9-25(20)30-22)21-11-14-23(15-12-21)31-27(34)28-18-19-29-32-37(35,36)24-7-2-1-3-8-24/h1-17,29,32H,18-19H2,(H2,28,31,34)
InChIKeyWMEMYUIZSGWVCQ-UHFFFAOYSA-N
XLogP3.74
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea with MolForge

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Related Compounds

1-pyridin-4-yl-3-quinolin-2-ylprop-2-en-1-one
CID 74395294
(E)-1-naphthalen-2-yl-3-quinolin-2-ylprop-2-en-1-one
CID 66760009
1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea
CID 67013532
N-[2-[[4-(3-pyridin-2-ylprop-2-enoyl)phenyl]carbamoylamino]ethyl]pyridine-3-carboxamide
CID 67013433
(E)-1-[4-(pyrrolidine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11595580
[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 29379678
(E)-N-(3-aminopropyl)-3-quinolin-2-ylprop-2-enamide
CID 110486554
(E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11718577
methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate
CID 40585025
1-(4-methylphenyl)sulfonyl-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 16734960
1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid
CID 67013380
(E)-N-butyl-3-quinolin-2-ylprop-2-enamide
CID 30282284

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea?
The IUPAC name of 1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea (CID 67013064) is 1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea.
What is the SMILES notation for 1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea?
The canonical SMILES for 1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea is O=C(NCCNNS(=O)(=O)c1ccccc1)Nc1ccc(C(=O)C=Cc2ccc3ccccc3n2)cc1.
What is the InChIKey of 1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea?
The InChIKey is WMEMYUIZSGWVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S/c33-26(17-16-22-13-10-20-6-4-5-9-25(20)30-22)21-11-14-23(15-12-21)31-27(34)28-18-19-29-32-37(35,36)24-7-2-1-3-8-24/h1-17,29,32H,18-19H2,(H2,28,31,34).
What are the key properties of 1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea?
1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea has a molecular weight of 515.60 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea is sourced from PubChem (CID 67013064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).