N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide

C22H28N2O3S — CID 50822324

IUPACN-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
SMILESCCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)CC1
InChIInChI=1S/C22H28N2O3S/c1-4-5-14-23-21(25)22(12-13-22)18-7-9-19(10-8-18)24-28(26,27)20-11-6-16(2)17(3)15-20/h6-11,15,24H,4-5,12-14H2,1-3H3,(H,23,25)
InChIKeyPMYYXSPDHKPDIU-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.05
Rot. Bonds8

About N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide

N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide (PubChem CID 50822324) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
PubChem CID50822324
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
SMILESCCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)CC1
InChIInChI=1S/C22H28N2O3S/c1-4-5-14-23-21(25)22(12-13-22)18-7-9-19(10-8-18)24-28(26,27)20-11-6-16(2)17(3)15-20/h6-11,15,24H,4-5,12-14H2,1-3H3,(H,23,25)
InChIKeyPMYYXSPDHKPDIU-UHFFFAOYSA-N
XLogP4.05
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822226
N-butyl-1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822427
N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 46378339
N-butyl-1-[4-[[4-(2-methylpropyl)phenyl]sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822340
N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062335
N-butyl-1-[4-[(3-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062340
1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062249
1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide
CID 50822132
N-cyclohexyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 46378333
N-butyl-1-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062332
N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062320
1-[4-[(3-chloro-4-methylphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 20971650

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide (CID 50822324) is N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide is CCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)CC1.
What is the InChIKey of N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide?
The InChIKey is PMYYXSPDHKPDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-5-14-23-21(25)22(12-13-22)18-7-9-19(10-8-18)24-28(26,27)20-11-6-16(2)17(3)15-20/h6-11,15,24H,4-5,12-14H2,1-3H3,(H,23,25).
What are the key properties of N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide?
N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 50822324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).