5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide

C24H37N3O4S2 — CID 70913405

IUPAC5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C24H37N3O4S2/c1-17-22(32(25,28)29)16-21(27(17)33(30,31)26-11-9-8-10-12-26)18-13-19(23(2,3)4)15-20(14-18)24(5,6)7/h13-16H,8-12H2,1-7H3,(H2,25,28,29)
InChIKeyMPHXHSYLPOWZRL-UHFFFAOYSA-N
MW495.71 g/mol
LogP4.28
Rot. Bonds4

About 5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide

5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide (PubChem CID 70913405) has the molecular formula C24H37N3O4S2 and a molecular weight of 495.71 g/mol. Its IUPAC name is 5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide
PubChem CID70913405
Molecular FormulaC24H37N3O4S2
Molecular Weight495.71 g/mol
Exact Mass495.22
IUPAC Name5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C24H37N3O4S2/c1-17-22(32(25,28)29)16-21(27(17)33(30,31)26-11-9-8-10-12-26)18-13-19(23(2,3)4)15-20(14-18)24(5,6)7/h13-16H,8-12H2,1-7H3,(H2,25,28,29)
InChIKeyMPHXHSYLPOWZRL-UHFFFAOYSA-N
XLogP4.28
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzamide
CID 70913607
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]-N-methyl-N-(2-methylpropyl)benzamide
CID 70913675
2,3-dimethyl-1-piperidin-1-ylsulfonylindole
CID 90164871
N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide
CID 70913676
2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide
CID 70913853
1-(cyclohexylmethyl)-5-(7,7-dimethyl-1-piperidin-1-ylsulfonyl-5,6-dihydro-4H-indol-3-yl)-2-methylpyrrole-3-sulfonamide
CID 70914915
5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70914900
[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone
CID 118544985
5-(7-tert-butyl-3-methyl-2H-indazol-5-yl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70913763
1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
CID 2238490
N-(2-methyl-5-sulfamoylphenyl)piperidine-1-sulfonamide
CID 61132651

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide?
The IUPAC name of 5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide (CID 70913405) is 5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide?
The canonical SMILES for 5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide is Cc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide?
The InChIKey is MPHXHSYLPOWZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4S2/c1-17-22(32(25,28)29)16-21(27(17)33(30,31)26-11-9-8-10-12-26)18-13-19(23(2,3)4)15-20(14-18)24(5,6)7/h13-16H,8-12H2,1-7H3,(H2,25,28,29).
What are the key properties of 5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide?
5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide has a molecular weight of 495.71 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide is sourced from PubChem (CID 70913405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).