1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide

C25H31N3O4S — CID 46378128

IUPAC1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCCCN4CCCC4=O)CC3)cc2)c(C)c1
InChIInChI=1S/C25H31N3O4S/c1-18-6-11-22(19(2)17-18)33(31,32)27-21-9-7-20(8-10-21)25(12-13-25)24(30)26-14-4-16-28-15-3-5-23(28)29/h6-11,17,27H,3-5,12-16H2,1-2H3,(H,26,30)
InChIKeyMEGZCJIPQYYPBT-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.26
Rot. Bonds9

About 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide

1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide (PubChem CID 46378128) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
PubChem CID46378128
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCCCN4CCCC4=O)CC3)cc2)c(C)c1
InChIInChI=1S/C25H31N3O4S/c1-18-6-11-22(19(2)17-18)33(31,32)27-21-9-7-20(8-10-21)25(12-13-25)24(30)26-14-4-16-28-15-3-5-23(28)29/h6-11,17,27H,3-5,12-16H2,1-2H3,(H,26,30)
InChIKeyMEGZCJIPQYYPBT-UHFFFAOYSA-N
XLogP3.26
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
CID 46378125
1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061993
1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide
CID 50822134
1-(3-methylphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]cyclopropane-1-carboxamide
CID 56818462
1-[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(3-morpholin-4-ylpropyl)cyclobutane-1-carboxamide
CID 50827206
N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822324
N-butyl-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822226
N-cycloheptyl-1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061943
N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062340
N-butan-2-yl-1-[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061907
N-cyclopentyl-1-[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50820428
2-bromo-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 60732446

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide (CID 46378128) is 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCCCN4CCCC4=O)CC3)cc2)c(C)c1.
What is the InChIKey of 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide?
The InChIKey is MEGZCJIPQYYPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-18-6-11-22(19(2)17-18)33(31,32)27-21-9-7-20(8-10-21)25(12-13-25)24(30)26-14-4-16-28-15-3-5-23(28)29/h6-11,17,27H,3-5,12-16H2,1-2H3,(H,26,30).
What are the key properties of 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide?
1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 46378128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).