N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide

C38H39ClN2O6S — CID 58917624

IUPACN-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide
SMILESCS(=O)(=O)c1ccc2oc(C(=O)N[C@H](C=C3CCC(c4ccccc4CN4CCCCC4=O)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1
InChIInChI=1S/C38H39ClN2O6S/c1-48(45,46)31-17-18-35-33(22-31)34(42)23-36(47-35)38(44)40-30(21-26-11-15-29(39)16-12-26)20-25-9-13-27(14-10-25)32-7-3-2-6-28(32)24-41-19-5-4-8-37(41)43/h2-3,6-7,11-12,15-18,20,22-23,27,30H,4-5,8-10,13-14,19,21,24H2,1H3,(H,40,44)/b25-20-/t27?,30-/m1/s1
InChIKeySGMCIJFLCXKWMA-CKDWHZNKSA-N
MW687.26 g/mol
LogP6.99
Rot. Bonds9

About N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide

N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide (PubChem CID 58917624) has the molecular formula C38H39ClN2O6S and a molecular weight of 687.26 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide
PubChem CID58917624
Molecular FormulaC38H39ClN2O6S
Molecular Weight687.26 g/mol
Exact Mass686.22
IUPAC NameN-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide
SMILESCS(=O)(=O)c1ccc2oc(C(=O)N[C@H](C=C3CCC(c4ccccc4CN4CCCCC4=O)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1
InChIInChI=1S/C38H39ClN2O6S/c1-48(45,46)31-17-18-35-33(22-31)34(42)23-36(47-35)38(44)40-30(21-26-11-15-29(39)16-12-26)20-25-9-13-27(14-10-25)32-7-3-2-6-28(32)24-41-19-5-4-8-37(41)43/h2-3,6-7,11-12,15-18,20,22-23,27,30H,4-5,8-10,13-14,19,21,24H2,1H3,(H,40,44)/b25-20-/t27?,30-/m1/s1
InChIKeySGMCIJFLCXKWMA-CKDWHZNKSA-N
XLogP6.99
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.26
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide (CID 58917624) is N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide is CS(=O)(=O)c1ccc2oc(C(=O)N[C@H](C=C3CCC(c4ccccc4CN4CCCCC4=O)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1.
What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide?
The InChIKey is SGMCIJFLCXKWMA-CKDWHZNKSA-N. The full InChI is InChI=1S/C38H39ClN2O6S/c1-48(45,46)31-17-18-35-33(22-31)34(42)23-36(47-35)38(44)40-30(21-26-11-15-29(39)16-12-26)20-25-9-13-27(14-10-25)32-7-3-2-6-28(32)24-41-19-5-4-8-37(41)43/h2-3,6-7,11-12,15-18,20,22-23,27,30H,4-5,8-10,13-14,19,21,24H2,1H3,(H,40,44)/b25-20-/t27?,30-/m1/s1.
What are the key properties of N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide?
N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide has a molecular weight of 687.26 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).