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

C15H29N3O2S — CID 103466055

IUPACN-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC(C)(C)CC)cn1C
InChIInChI=1S/C15H29N3O2S/c1-6-8-16-10-13-9-14(11-18(13)5)21(19,20)17-12-15(3,4)7-2/h9,11,16-17H,6-8,10,12H2,1-5H3
InChIKeyHWFIMWJGGTXTMU-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.24
Rot. Bonds9

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

N-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide (PubChem CID 103466055) has the molecular formula C15H29N3O2S and a molecular weight of 315.48 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
PubChem CID103466055
Molecular FormulaC15H29N3O2S
Molecular Weight315.48 g/mol
Exact Mass315.20
IUPAC NameN-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC(C)(C)CC)cn1C
InChIInChI=1S/C15H29N3O2S/c1-6-8-16-10-13-9-14(11-18(13)5)21(19,20)17-12-15(3,4)7-2/h9,11,16-17H,6-8,10,12H2,1-5H3
InChIKeyHWFIMWJGGTXTMU-UHFFFAOYSA-N
XLogP2.24
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(3-methoxy-2-methylpropyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106050793
N-(2,2-dimethylbutyl)-1-ethyl-5-(ethylaminomethyl)pyrrole-3-sulfonamide
CID 103466111
N-(2-ethoxypropyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106078809
1-methyl-N-(1,2-oxazol-3-ylmethyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 81176980
1-methyl-N-(3-methylcyclopentyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 114551865
1-ethyl-N-(2-methylbutan-2-yl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106031460
N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-(hydroxymethyl)-1-methylpyrrole-3-sulfonamide
CID 107460565
N-(2-butoxyethyl)-5-(ethylaminomethyl)-1-methylpyrrole-3-sulfonamide
CID 106017597
N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 115409245
N-(2-methylsulfanylethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106063787

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The IUPAC name of N-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide (CID 103466055) is N-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for N-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The canonical SMILES for N-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide is CCCNCc1cc(S(=O)(=O)NCC(C)(C)CC)cn1C.
What is the InChIKey of N-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide?
The InChIKey is HWFIMWJGGTXTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S/c1-6-8-16-10-13-9-14(11-18(13)5)21(19,20)17-12-15(3,4)7-2/h9,11,16-17H,6-8,10,12H2,1-5H3.
What are the key properties of N-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide?
N-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide has a molecular weight of 315.48 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 103466055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).