2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide

C25H36Cl2N2O2S — CID 70913853

IUPAC2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide
SMILESCC(C)(C)c1cc(-c2c(Cl)c(S(N)(=O)=O)c(Cl)n2CC2CCCCC2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H36Cl2N2O2S/c1-24(2,3)18-12-17(13-19(14-18)25(4,5)6)21-20(26)22(32(28,30)31)23(27)29(21)15-16-10-8-7-9-11-16/h12-14,16H,7-11,15H2,1-6H3,(H2,28,30,31)
InChIKeyYXSSYVAULGVWDQ-UHFFFAOYSA-N
MW499.55 g/mol
LogP7.28
Rot. Bonds4

About 2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide

2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide (PubChem CID 70913853) has the molecular formula C25H36Cl2N2O2S and a molecular weight of 499.55 g/mol. Its IUPAC name is 2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide
PubChem CID70913853
Molecular FormulaC25H36Cl2N2O2S
Molecular Weight499.55 g/mol
Exact Mass498.19
IUPAC Name2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide
SMILESCC(C)(C)c1cc(-c2c(Cl)c(S(N)(=O)=O)c(Cl)n2CC2CCCCC2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H36Cl2N2O2S/c1-24(2,3)18-12-17(13-19(14-18)25(4,5)6)21-20(26)22(32(28,30)31)23(27)29(21)15-16-10-8-7-9-11-16/h12-14,16H,7-11,15H2,1-6H3,(H2,28,30,31)
InChIKeyYXSSYVAULGVWDQ-UHFFFAOYSA-N
XLogP7.28
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide
CID 70913716
3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzamide
CID 70913607
[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone
CID 118544985
1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-sulfonamide
CID 123508986
3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide
CID 70913675
4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide
CID 118160562
5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70913411
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide
CID 146357606
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 66562837
N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide
CID 70913676
1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide
CID 71566779
5-(7-tert-butyl-3-methyl-2H-indazol-5-yl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70913763

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide?
The IUPAC name of 2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide (CID 70913853) is 2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide?
The canonical SMILES for 2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide is CC(C)(C)c1cc(-c2c(Cl)c(S(N)(=O)=O)c(Cl)n2CC2CCCCC2)cc(C(C)(C)C)c1.
What is the InChIKey of 2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide?
The InChIKey is YXSSYVAULGVWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36Cl2N2O2S/c1-24(2,3)18-12-17(13-19(14-18)25(4,5)6)21-20(26)22(32(28,30)31)23(27)29(21)15-16-10-8-7-9-11-16/h12-14,16H,7-11,15H2,1-6H3,(H2,28,30,31).
What are the key properties of 2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide?
2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide has a molecular weight of 499.55 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 70913853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).