N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide

C14H27N3O2S2 — CID 106063787

IUPACN-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCCSC)cn1CCC
InChIInChI=1S/C14H27N3O2S2/c1-4-6-15-11-13-10-14(12-17(13)8-5-2)21(18,19)16-7-9-20-3/h10,12,15-16H,4-9,11H2,1-3H3
InChIKeyKWPCIDKGMJCSTF-UHFFFAOYSA-N
MW333.52 g/mol
LogP2.04
Rot. Bonds11

About N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide

N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide (PubChem CID 106063787) has the molecular formula C14H27N3O2S2 and a molecular weight of 333.52 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
PubChem CID106063787
Molecular FormulaC14H27N3O2S2
Molecular Weight333.52 g/mol
Exact Mass333.15
IUPAC NameN-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCCSC)cn1CCC
InChIInChI=1S/C14H27N3O2S2/c1-4-6-15-11-13-10-14(12-17(13)8-5-2)21(18,19)16-7-9-20-3/h10,12,15-16H,4-9,11H2,1-3H3
InChIKeyKWPCIDKGMJCSTF-UHFFFAOYSA-N
XLogP2.04
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 115409245
1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106079700
1-ethyl-N-methyl-N-(2-methylsulfanylethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 115988255
1-methyl-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 106063695
1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106064827
1-methyl-N-(4-methylpentyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106017012
N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide
CID 106063821
1-ethyl-N-(2-methylbutan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106031460
5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide
CID 106078027
5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)-1-propylpyrrole-3-sulfonamide
CID 106077560
1-ethyl-N-(2-methoxypropyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 102701589
1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644613

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The IUPAC name of N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide (CID 106063787) is N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The canonical SMILES for N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide is CCCNCc1cc(S(=O)(=O)NCCSC)cn1CCC.
What is the InChIKey of N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The InChIKey is KWPCIDKGMJCSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S2/c1-4-6-15-11-13-10-14(12-17(13)8-5-2)21(18,19)16-7-9-20-3/h10,12,15-16H,4-9,11H2,1-3H3.
What are the key properties of N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide?
N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide has a molecular weight of 333.52 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 106063787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).