4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide

C19H27N3O3S2 — CID 38570369

IUPAC4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NCCCSc2ccccc2)n(C)c1
InChIInChI=1S/C19H27N3O3S2/c1-4-22(5-2)27(24,25)17-14-18(21(3)15-17)19(23)20-12-9-13-26-16-10-7-6-8-11-16/h6-8,10-11,14-15H,4-5,9,12-13H2,1-3H3,(H,20,23)
InChIKeyIKEGYHXANQZNQB-UHFFFAOYSA-N
MW409.58 g/mol
LogP2.97
Rot. Bonds10

About 4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide

4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide (PubChem CID 38570369) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide
PubChem CID38570369
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC Name4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NCCCSc2ccccc2)n(C)c1
InChIInChI=1S/C19H27N3O3S2/c1-4-22(5-2)27(24,25)17-14-18(21(3)15-17)19(23)20-12-9-13-26-16-10-7-6-8-11-16/h6-8,10-11,14-15H,4-5,9,12-13H2,1-3H3,(H,20,23)
InChIKeyIKEGYHXANQZNQB-UHFFFAOYSA-N
XLogP2.97
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(diethylsulfamoyl)-N-(3-phenylsulfanylpropyl)benzamide
CID 27828585
5-(diethylsulfamoyl)-2-fluoro-N-(3-phenylsulfanylpropyl)benzamide
CID 38766346
N-[2-(3-chlorophenyl)ethyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide
CID 16574039
4-(diethylsulfamoyl)-1-methyl-N-[(1-phenylcyclobutyl)methyl]pyrrole-2-carboxamide
CID 16602020
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide
CID 26352530
N-[2-(diethylamino)propyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide
CID 46480322
5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide
CID 26635620
N-[(3-carbamoylphenyl)methyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide
CID 32637125
4-(diethylsulfamoyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylpyrrole-2-carboxamide
CID 16574023
4-(diethylsulfamoyl)-N-[2-(dimethylsulfamoyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 55984075
N-[2-(cyclohexen-1-yl)ethyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide
CID 29261731
N-[4-(diethylsulfamoyl)phenyl]-4-phenylsulfanylbutanamide
CID 18075261

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide?
The IUPAC name of 4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide (CID 38570369) is 4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide is CCN(CC)S(=O)(=O)c1cc(C(=O)NCCCSc2ccccc2)n(C)c1.
What is the InChIKey of 4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide?
The InChIKey is IKEGYHXANQZNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-4-22(5-2)27(24,25)17-14-18(21(3)15-17)19(23)20-12-9-13-26-16-10-7-6-8-11-16/h6-8,10-11,14-15H,4-5,9,12-13H2,1-3H3,(H,20,23).
What are the key properties of 4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide?
4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide has a molecular weight of 409.58 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide is sourced from PubChem (CID 38570369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).