1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea

C26H20ClN3O4S — CID 16737603

IUPAC1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)/C=C/c3cc4ccccc4nc3Cl)cc2)cc1
InChIInChI=1S/C26H20ClN3O4S/c1-17-6-13-22(14-7-17)35(33,34)30-26(32)28-21-11-8-18(9-12-21)24(31)15-10-20-16-19-4-2-3-5-23(19)29-25(20)27/h2-16H,1H3,(H2,28,30,32)/b15-10+
InChIKeyMBTWGUNZKISSSB-XNTDXEJSSA-N
MW505.98 g/mol
LogP5.60
Rot. Bonds6

About 1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea

1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 16737603) has the molecular formula C26H20ClN3O4S and a molecular weight of 505.98 g/mol. Its IUPAC name is 1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID16737603
Molecular FormulaC26H20ClN3O4S
Molecular Weight505.98 g/mol
Exact Mass505.09
IUPAC Name1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)/C=C/c3cc4ccccc4nc3Cl)cc2)cc1
InChIInChI=1S/C26H20ClN3O4S/c1-17-6-13-22(14-7-17)35(33,34)30-26(32)28-21-11-8-18(9-12-21)24(31)15-10-20-16-19-4-2-3-5-23(19)29-25(20)27/h2-16H,1H3,(H2,28,30,32)/b15-10+
InChIKeyMBTWGUNZKISSSB-XNTDXEJSSA-N
XLogP5.60
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.98
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea (CID 16737603) is 1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)/C=C/c3cc4ccccc4nc3Cl)cc2)cc1.
What is the InChIKey of 1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is MBTWGUNZKISSSB-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H20ClN3O4S/c1-17-6-13-22(14-7-17)35(33,34)30-26(32)28-21-11-8-18(9-12-21)24(31)15-10-20-16-19-4-2-3-5-23(19)29-25(20)27/h2-16H,1H3,(H2,28,30,32)/b15-10+.
What are the key properties of 1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea?
1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 505.98 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]phenyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 16737603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).