N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide

C28H36N4O5S — CID 17081880

IUPACN-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
SMILESCc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4ccc(S(=O)(=O)NC(C)(C)C)cc4)CC3)CC2=O)cc1
InChIInChI=1S/C28H36N4O5S/c1-19-5-9-23(10-6-19)32-18-21(17-25(32)33)27(35)31-15-13-20(14-16-31)26(34)29-22-7-11-24(12-8-22)38(36,37)30-28(2,3)4/h5-12,20-21,30H,13-18H2,1-4H3,(H,29,34)
InChIKeyKHKLSXAKNBVLSM-UHFFFAOYSA-N
MW540.69 g/mol
LogP3.30
Rot. Bonds6

About N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide

N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide (PubChem CID 17081880) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
PubChem CID17081880
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC NameN-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
SMILESCc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4ccc(S(=O)(=O)NC(C)(C)C)cc4)CC3)CC2=O)cc1
InChIInChI=1S/C28H36N4O5S/c1-19-5-9-23(10-6-19)32-18-21(17-25(32)33)27(35)31-15-13-20(14-16-31)26(34)29-22-7-11-24(12-8-22)38(36,37)30-28(2,3)4/h5-12,20-21,30H,13-18H2,1-4H3,(H,29,34)
InChIKeyKHKLSXAKNBVLSM-UHFFFAOYSA-N
XLogP3.30
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(tert-butylsulfamoyl)phenyl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118743
1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 40964120
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 17081878
N-(4-acetamidophenyl)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 40964122
N-[4-(diethylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 17081891
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]piperidine-4-carboxamide
CID 17081884
N-(4-bromophenyl)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 40964099
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 17081888
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 17081842
N-[4-(acetylsulfamoyl)phenyl]-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118694
N-[4-(tert-butylsulfamoyl)phenyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497648
N-(4-ethoxyphenyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497518

Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide (CID 17081880) is N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide is Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4ccc(S(=O)(=O)NC(C)(C)C)cc4)CC3)CC2=O)cc1.
What is the InChIKey of N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is KHKLSXAKNBVLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-19-5-9-23(10-6-19)32-18-21(17-25(32)33)27(35)31-15-13-20(14-16-31)26(34)29-22-7-11-24(12-8-22)38(36,37)30-28(2,3)4/h5-12,20-21,30H,13-18H2,1-4H3,(H,29,34).
What are the key properties of N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide?
N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 17081880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).