1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide

C14H27N3O2S2 — CID 106079700

IUPAC1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NC(C)CSC)cn1CC
InChIInChI=1S/C14H27N3O2S2/c1-5-7-15-9-13-8-14(10-17(13)6-2)21(18,19)16-12(3)11-20-4/h8,10,12,15-16H,5-7,9,11H2,1-4H3
InChIKeyYRLXMPVPLVBLTP-UHFFFAOYSA-N
MW333.52 g/mol
LogP2.04
Rot. Bonds10

About 1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide

1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide (PubChem CID 106079700) has the molecular formula C14H27N3O2S2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
PubChem CID106079700
Molecular FormulaC14H27N3O2S2
Molecular Weight333.52 g/mol
Exact Mass333.15
IUPAC Name1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NC(C)CSC)cn1CC
InChIInChI=1S/C14H27N3O2S2/c1-5-7-15-9-13-8-14(10-17(13)6-2)21(18,19)16-12(3)11-20-4/h8,10,12,15-16H,5-7,9,11H2,1-4H3
InChIKeyYRLXMPVPLVBLTP-UHFFFAOYSA-N
XLogP2.04
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
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

1-ethyl-N-(2-methoxypropyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 102701589
1-ethyl-N-(2-methylbutan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106031460
N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106063787
1-ethyl-N-methyl-N-(2-methylsulfanylethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 115988255
1-ethyl-5-(ethylaminomethyl)-N-(4-methoxybutan-2-yl)pyrrole-3-sulfonamide
CID 106067660
N-(1-cyclopropylpropan-2-yl)-1-ethyl-5-(ethylaminomethyl)pyrrole-3-sulfonamide
CID 106065897
1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106064827
5-(aminomethyl)-1-ethyl-N-pentan-2-ylpyrrole-3-sulfonamide
CID 114140372
N-[1-(dimethylamino)propan-2-yl]-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106074488
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
CID 106079623
1-ethyl-N-(1-methoxypropan-2-yl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106057163
N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 115409245

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The IUPAC name of 1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide (CID 106079700) is 1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The canonical SMILES for 1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide is CCCNCc1cc(S(=O)(=O)NC(C)CSC)cn1CC.
What is the InChIKey of 1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The InChIKey is YRLXMPVPLVBLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S2/c1-5-7-15-9-13-8-14(10-17(13)6-2)21(18,19)16-12(3)11-20-4/h8,10,12,15-16H,5-7,9,11H2,1-4H3.
What are the key properties of 1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide?
1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide has a molecular weight of 333.52 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 106079700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).