dimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate

C28H32N2O6S — CID 10918412

IUPACdimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccccc2C)n(S(=O)(=O)c2ccc(C)cc2)c1NC1CCCCC1
InChIInChI=1S/C28H32N2O6S/c1-18-14-16-21(17-15-18)37(33,34)30-25(22-13-9-8-10-19(22)2)23(27(31)35-3)24(28(32)36-4)26(30)29-20-11-6-5-7-12-20/h8-10,13-17,20,29H,5-7,11-12H2,1-4H3
InChIKeyOBQKISDJYBLNMS-UHFFFAOYSA-N
MW524.64 g/mol
LogP5.33
Rot. Bonds7

About dimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate

dimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate (PubChem CID 10918412) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is dimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate
PubChem CID10918412
Molecular FormulaC28H32N2O6S
Molecular Weight524.64 g/mol
Exact Mass524.20
IUPAC Namedimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccccc2C)n(S(=O)(=O)c2ccc(C)cc2)c1NC1CCCCC1
InChIInChI=1S/C28H32N2O6S/c1-18-14-16-21(17-15-18)37(33,34)30-25(22-13-9-8-10-19(22)2)23(27(31)35-3)24(28(32)36-4)26(30)29-20-11-6-5-7-12-20/h8-10,13-17,20,29H,5-7,11-12H2,1-4H3
InChIKeyOBQKISDJYBLNMS-UHFFFAOYSA-N
XLogP5.33
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopropyl-6-methyl-2-(2-methylphenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 155233633
ethyl 4-acetyl-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3-carboxylate
CID 102033252
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074
(2S)-4-(2-chloroacetyl)-N-cyclohexyl-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide
CID 169423206
4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one
CID 73058213
N-cyclohexyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7910326
(3R)-N-[2-(cyclohexylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156380
cyclopentyl 2-(cyclohexylamino)acetate;4-methylbenzenesulfonic acid
CID 89497102
1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea
CID 4287638
methyl 2-[7-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 102042184
N-[3-(cyclopentylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 7456715

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate (CID 10918412) is dimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccccc2C)n(S(=O)(=O)c2ccc(C)cc2)c1NC1CCCCC1.
What is the InChIKey of dimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate?
The InChIKey is OBQKISDJYBLNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-18-14-16-21(17-15-18)37(33,34)30-25(22-13-9-8-10-19(22)2)23(27(31)35-3)24(28(32)36-4)26(30)29-20-11-6-5-7-12-20/h8-10,13-17,20,29H,5-7,11-12H2,1-4H3.
What are the key properties of dimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate?
dimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate has a molecular weight of 524.64 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyclohexylamino)-5-(2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 10918412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).