N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide

C37H35ClN2O6S — CID 89348276

IUPACN-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide
SMILESCS(=O)(=O)c1ccc2oc(C(=O)N/C(C=C3CCC(c4ccccc4CN4CCCC4=O)CC3)=C\c3ccc(Cl)cc3)cc(=O)c2c1
InChIInChI=1S/C37H35ClN2O6S/c1-47(44,45)30-16-17-34-32(21-30)33(41)22-35(46-34)37(43)39-29(20-25-10-14-28(38)15-11-25)19-24-8-12-26(13-9-24)31-6-3-2-5-27(31)23-40-18-4-7-36(40)42/h2-3,5-6,10-11,14-17,19-22,26H,4,7-9,12-13,18,23H2,1H3,(H,39,43)/b24-19-,29-20-
InChIKeyYPTKKCCSXBJMCO-MQGJFSDISA-N
MW671.22 g/mol
LogP7.03
Rot. Bonds8

About N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide

N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide (PubChem CID 89348276) has the molecular formula C37H35ClN2O6S and a molecular weight of 671.22 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide
PubChem CID89348276
Molecular FormulaC37H35ClN2O6S
Molecular Weight671.22 g/mol
Exact Mass670.19
IUPAC NameN-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide
SMILESCS(=O)(=O)c1ccc2oc(C(=O)N/C(C=C3CCC(c4ccccc4CN4CCCC4=O)CC3)=C\c3ccc(Cl)cc3)cc(=O)c2c1
InChIInChI=1S/C37H35ClN2O6S/c1-47(44,45)30-16-17-34-32(21-30)33(41)22-35(46-34)37(43)39-29(20-25-10-14-28(38)15-11-25)19-24-8-12-26(13-9-24)31-6-3-2-5-27(31)23-40-18-4-7-36(40)42/h2-3,5-6,10-11,14-17,19-22,26H,4,7-9,12-13,18,23H2,1H3,(H,39,43)/b24-19-,29-20-
InChIKeyYPTKKCCSXBJMCO-MQGJFSDISA-N
XLogP7.03
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.22
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide (CID 89348276) is N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide is CS(=O)(=O)c1ccc2oc(C(=O)N/C(C=C3CCC(c4ccccc4CN4CCCC4=O)CC3)=C\c3ccc(Cl)cc3)cc(=O)c2c1.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide?
The InChIKey is YPTKKCCSXBJMCO-MQGJFSDISA-N. The full InChI is InChI=1S/C37H35ClN2O6S/c1-47(44,45)30-16-17-34-32(21-30)33(41)22-35(46-34)37(43)39-29(20-25-10-14-28(38)15-11-25)19-24-8-12-26(13-9-24)31-6-3-2-5-27(31)23-40-18-4-7-36(40)42/h2-3,5-6,10-11,14-17,19-22,26H,4,7-9,12-13,18,23H2,1H3,(H,39,43)/b24-19-,29-20-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide?
N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide has a molecular weight of 671.22 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]cyclohexylidene]prop-1-en-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 89348276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).