cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate

C27H26N2O6S — CID 102032258

IUPACcyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESO=C(OC1CCCCC1)C1=CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1c1cccc2ccccc12
InChIInChI=1S/C27H26N2O6S/c30-27(35-21-9-2-1-3-10-21)25-17-18-28(36(33,34)22-15-13-20(14-16-22)29(31)32)26(25)24-12-6-8-19-7-4-5-11-23(19)24/h4-8,11-17,21,26H,1-3,9-10,18H2
InChIKeyGEGAOJWEBRPWDC-UHFFFAOYSA-N
MW506.58 g/mol
LogP5.30
Rot. Bonds6

About cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate

cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 102032258) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID102032258
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Namecyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESO=C(OC1CCCCC1)C1=CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1c1cccc2ccccc12
InChIInChI=1S/C27H26N2O6S/c30-27(35-21-9-2-1-3-10-21)25-17-18-28(36(33,34)22-15-13-20(14-16-22)29(31)32)26(25)24-12-6-8-19-7-4-5-11-23(19)24/h4-8,11-17,21,26H,1-3,9-10,18H2
InChIKeyGEGAOJWEBRPWDC-UHFFFAOYSA-N
XLogP5.30
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.30
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 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254
ethyl (2R)-1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 177480854
methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 24895523
1-cyclohexylnaphthalene;2,4,6-trinitrophenol
CID 44721829
(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
CID 6946056
(2S)-2-(2-chlorophenyl)-1-(4-nitrophenyl)sulfonylaziridine
CID 71416019
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
cyclohexyl 2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 15999594
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 102032258) is cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is O=C(OC1CCCCC1)C1=CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1c1cccc2ccccc12.
What is the InChIKey of cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is GEGAOJWEBRPWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S/c30-27(35-21-9-2-1-3-10-21)25-17-18-28(36(33,34)22-15-13-20(14-16-22)29(31)32)26(25)24-12-6-8-19-7-4-5-11-23(19)24/h4-8,11-17,21,26H,1-3,9-10,18H2.
What are the key properties of cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-naphthalen-1-yl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 102032258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).