1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide

C13H20N4O3S — CID 81176980

IUPAC1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCc2ccon2)cn1C
InChIInChI=1S/C13H20N4O3S/c1-3-5-14-9-12-7-13(10-17(12)2)21(18,19)15-8-11-4-6-20-16-11/h4,6-7,10,14-15H,3,5,8-9H2,1-2H3
InChIKeyXEWGCEXIRWYJNC-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.99
Rot. Bonds8

About 1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide

1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide (PubChem CID 81176980) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
PubChem CID81176980
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCc2ccon2)cn1C
InChIInChI=1S/C13H20N4O3S/c1-3-5-14-9-12-7-13(10-17(12)2)21(18,19)15-8-11-4-6-20-16-11/h4,6-7,10,14-15H,3,5,8-9H2,1-2H3
InChIKeyXEWGCEXIRWYJNC-UHFFFAOYSA-N
XLogP0.99
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 103466055
1-methyl-N-(4-methylpentyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106017012
N-(2-ethoxypropyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106078809
1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106064827
5-(aminomethyl)-1-cyclopropyl-N-(1,2-oxazol-3-ylmethyl)pyrrole-3-sulfonamide
CID 81173672
N-(3-methoxy-2-methylpropyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106050793
4-(ethylamino)-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 81176602
1-methyl-N-(3-methylcyclopentyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 114551865
2-(ethylamino)-N-(1,2-oxazol-3-ylmethyl)ethanesulfonamide
CID 81178467
2-amino-N-(1,2-oxazol-3-ylmethyl)pyrimidine-5-sulfonamide
CID 81176880
2-methyl-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 79477364
N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106063787

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The IUPAC name of 1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide (CID 81176980) is 1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The canonical SMILES for 1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide is CCCNCc1cc(S(=O)(=O)NCc2ccon2)cn1C.
What is the InChIKey of 1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The InChIKey is XEWGCEXIRWYJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-5-14-9-12-7-13(10-17(12)2)21(18,19)15-8-11-4-6-20-16-11/h4,6-7,10,14-15H,3,5,8-9H2,1-2H3.
What are the key properties of 1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide?
1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide has a molecular weight of 312.40 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 81176980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).