(6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate

C28H27NO6S — CID 3318890

IUPAC(6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)Oc3ccc4c(c3)oc(=O)c3ccccc34)CC2)cc1
InChIInChI=1S/C28H27NO6S/c1-18-6-13-22(14-7-18)36(32,33)29-17-19-8-10-20(11-9-19)27(30)34-21-12-15-24-23-4-2-3-5-25(23)28(31)35-26(24)16-21/h2-7,12-16,19-20,29H,8-11,17H2,1H3
InChIKeyFJGRGPLONQEJQY-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.94
Rot. Bonds6

About (6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate

(6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 3318890) has the molecular formula C28H27NO6S and a molecular weight of 505.59 g/mol. Its IUPAC name is (6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID3318890
Molecular FormulaC28H27NO6S
Molecular Weight505.59 g/mol
Exact Mass505.16
IUPAC Name(6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)Oc3ccc4c(c3)oc(=O)c3ccccc34)CC2)cc1
InChIInChI=1S/C28H27NO6S/c1-18-6-13-22(14-7-18)36(32,33)29-17-19-8-10-20(11-9-19)27(30)34-21-12-15-24-23-4-2-3-5-25(23)28(31)35-26(24)16-21/h2-7,12-16,19-20,29H,8-11,17H2,1H3
InChIKeyFJGRGPLONQEJQY-UHFFFAOYSA-N
XLogP4.94
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053
(3,4-dimethyl-2-oxochromen-7-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3847165
(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3825894
(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3772416
N-[(4-methylphenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 4156842
ethyl 4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylate
CID 155295839
(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3521828
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 3747617
N-[[4-(aminomethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 71213352
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) cyclopentanecarboxylate
CID 18266819

Frequently Asked Questions

What is the IUPAC name of (6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of (6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate (CID 3318890) is (6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate is Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)Oc3ccc4c(c3)oc(=O)c3ccccc34)CC2)cc1.
What is the InChIKey of (6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is FJGRGPLONQEJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6S/c1-18-6-13-22(14-7-18)36(32,33)29-17-19-8-10-20(11-9-19)27(30)34-21-12-15-24-23-4-2-3-5-25(23)28(31)35-26(24)16-21/h2-7,12-16,19-20,29H,8-11,17H2,1H3.
What are the key properties of (6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
(6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 3318890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).