[2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate

C52H60N4O4S — CID 122434108

IUPAC[2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(Nc3c(C)cccc3C)cc2)c2ccc(Nc3c(C)cccc3C)cc2)c2cc(S(=O)(=O)NC)ccc12
InChIInChI=1S/C52H60N4O4S/c1-9-52(6,7)51(57)60-47-19-11-10-18-46(47)56-45-31-30-43(44-32-41(28-29-42(44)45)61(58,59)53-8)48(37-20-24-39(25-21-37)54-49-33(2)14-12-15-34(49)3)38-22-26-40(27-23-38)55-50-35(4)16-13-17-36(50)5/h12-17,20-32,46-48,53-56H,9-11,18-19H2,1-8H3
InChIKeyPRBZPMMVXCAZHY-UHFFFAOYSA-N
MW837.14 g/mol
LogP12.35
Rot. Bonds14

About [2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate

[2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 122434108) has the molecular formula C52H60N4O4S and a molecular weight of 837.14 g/mol. Its IUPAC name is [2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate
PubChem CID122434108
Molecular FormulaC52H60N4O4S
Molecular Weight837.14 g/mol
Exact Mass836.43
IUPAC Name[2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(Nc3c(C)cccc3C)cc2)c2ccc(Nc3c(C)cccc3C)cc2)c2cc(S(=O)(=O)NC)ccc12
InChIInChI=1S/C52H60N4O4S/c1-9-52(6,7)51(57)60-47-19-11-10-18-46(47)56-45-31-30-43(44-32-41(28-29-42(44)45)61(58,59)53-8)48(37-20-24-39(25-21-37)54-49-33(2)14-12-15-34(49)3)38-22-26-40(27-23-38)55-50-35(4)16-13-17-36(50)5/h12-17,20-32,46-48,53-56H,9-11,18-19H2,1-8H3
InChIKeyPRBZPMMVXCAZHY-UHFFFAOYSA-N
XLogP12.35
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.14
LogP ≤ 512.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
CID 144813862
[2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 140800734
[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylidenepentanoate
CID 145258417
4-butan-2-yl-N-methylsulfonylbenzenesulfonamide;N-(4-butan-2-ylphenyl)-4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-amine;bis(2-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methyl]naphthalen-1-yl]amino]ethyl 2,2-dimethylbutanoate);methylideneazanide;chloride
CID 157424491
2,2-dimethyl-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 59806865
N-cyclopentyl-2-[4-(methylsulfamoyl)-2-nitroanilino]acetamide
CID 9209200
2-amino-2-methyl-N-[3-(methylsulfamoyl)phenyl]butanamide
CID 79797461
3-cyclopentylsulfonyl-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]propanamide
CID 55864853
4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 54932320
N-[4-[(2R)-butan-2-yl]phenyl]-2-[5-(cyclopropylsulfamoyl)-2-methoxyanilino]acetamide
CID 25409070
N,4-dimethyl-3-[(2-methylthian-3-yl)amino]benzenesulfonamide
CID 79956480
5-[[4-[(2R)-butan-2-yl]phenyl]sulfonylamino]-N,2-dimethylbenzenesulfonamide
CID 8519720

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate (CID 122434108) is [2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(Nc3c(C)cccc3C)cc2)c2ccc(Nc3c(C)cccc3C)cc2)c2cc(S(=O)(=O)NC)ccc12.
What is the InChIKey of [2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is PRBZPMMVXCAZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N4O4S/c1-9-52(6,7)51(57)60-47-19-11-10-18-46(47)56-45-31-30-43(44-32-41(28-29-42(44)45)61(58,59)53-8)48(37-20-24-39(25-21-37)54-49-33(2)14-12-15-34(49)3)38-22-26-40(27-23-38)55-50-35(4)16-13-17-36(50)5/h12-17,20-32,46-48,53-56H,9-11,18-19H2,1-8H3.
What are the key properties of [2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate?
[2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 837.14 g/mol, XLogP of 12.35, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[bis[4-(2,6-dimethylanilino)phenyl]methyl]-6-(methylsulfamoyl)naphthalen-1-yl]amino]cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 122434108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).