ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate

C23H27ClN2O6S — CID 5323291

IUPACethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H27ClN2O6S/c1-2-32-23(27)19-10-6-17(7-11-19)15-25(16-18-8-12-20(24)13-9-18)33(30,31)22-5-3-4-21(14-22)26(28)29/h3-5,8-9,12-14,17,19H,2,6-7,10-11,15-16H2,1H3
InChIKeyWQAMFMBDKWGGGE-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.81
Rot. Bonds9

About ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 5323291) has the molecular formula C23H27ClN2O6S and a molecular weight of 495.00 g/mol. Its IUPAC name is ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID5323291
Molecular FormulaC23H27ClN2O6S
Molecular Weight495.00 g/mol
Exact Mass494.13
IUPAC Nameethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H27ClN2O6S/c1-2-32-23(27)19-10-6-17(7-11-19)15-25(16-18-8-12-20(24)13-9-18)33(30,31)22-5-3-4-21(14-22)26(28)29/h3-5,8-9,12-14,17,19H,2,6-7,10-11,15-16H2,1H3
InChIKeyWQAMFMBDKWGGGE-UHFFFAOYSA-N
XLogP4.81
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 46371555
ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 46371558
ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371274
ethyl 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 23735038
ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 126479519
4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967363
ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate
CID 46371362
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 46371566
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide
CID 92695230
ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate
CID 60588940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate (CID 5323291) is ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is WQAMFMBDKWGGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O6S/c1-2-32-23(27)19-10-6-17(7-11-19)15-25(16-18-8-12-20(24)13-9-18)33(30,31)22-5-3-4-21(14-22)26(28)29/h3-5,8-9,12-14,17,19H,2,6-7,10-11,15-16H2,1H3.
What are the key properties of ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 495.00 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 5323291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).