N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide

C22H27N3O4S2 — CID 42817226

IUPACN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(Cc2ccco2)C(=O)c2cccs2)c1
InChIInChI=1S/C22H27N3O4S2/c1-4-13-31(27,28)23-18-9-10-20(24(2)3)17(14-18)15-25(16-19-7-5-11-29-19)22(26)21-8-6-12-30-21/h5-12,14,23H,4,13,15-16H2,1-3H3
InChIKeyMTHKQITWUVVWQA-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.40
Rot. Bonds10

About N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide

N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 42817226) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
PubChem CID42817226
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC NameN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(Cc2ccco2)C(=O)c2cccs2)c1
InChIInChI=1S/C22H27N3O4S2/c1-4-13-31(27,28)23-18-9-10-20(24(2)3)17(14-18)15-25(16-19-7-5-11-29-19)22(26)21-8-6-12-30-21/h5-12,14,23H,4,13,15-16H2,1-3H3
InChIKeyMTHKQITWUVVWQA-UHFFFAOYSA-N
XLogP4.40
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea
CID 42817233
N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46111224
N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 42817220
N-[[2-(dimethylamino)-5-[(4-nitrobenzoyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46111062
N,N-bis(furan-2-ylmethyl)thiophene-2-carboxamide
CID 52548112
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 46138548
[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3959774
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide
CID 83283205
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42815648
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 42817578
N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817045
5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 23735039

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide (CID 42817226) is N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide is CCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(Cc2ccco2)C(=O)c2cccs2)c1.
What is the InChIKey of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is MTHKQITWUVVWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-4-13-31(27,28)23-18-9-10-20(24(2)3)17(14-18)15-25(16-19-7-5-11-29-19)22(26)21-8-6-12-30-21/h5-12,14,23H,4,13,15-16H2,1-3H3.
What are the key properties of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 42817226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).