N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide

C14H27N3O3S — CID 106054022

IUPACN-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
SMILESCOCCCCNS(=O)(=O)c1cc(CNC(C)C)n(C)c1
InChIInChI=1S/C14H27N3O3S/c1-12(2)15-10-13-9-14(11-17(13)3)21(18,19)16-7-5-6-8-20-4/h9,11-12,15-16H,5-8,10H2,1-4H3
InChIKeyQEZXNOSJMPKGLN-UHFFFAOYSA-N
MW317.46 g/mol
LogP1.23
Rot. Bonds10

About N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide

N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide (PubChem CID 106054022) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
PubChem CID106054022
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC NameN-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
SMILESCOCCCCNS(=O)(=O)c1cc(CNC(C)C)n(C)c1
InChIInChI=1S/C14H27N3O3S/c1-12(2)15-10-13-9-14(11-17(13)3)21(18,19)16-7-5-6-8-20-4/h9,11-12,15-16H,5-8,10H2,1-4H3
InChIKeyQEZXNOSJMPKGLN-UHFFFAOYSA-N
XLogP1.23
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.23
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-methyl-N-(3-methylpentan-2-yl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106053778
1-methyl-N-(2-methyl-3-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106064792
5-(aminomethyl)-N-[3-(2-methoxyethoxy)propyl]-1-methylpyrrole-3-sulfonamide
CID 106001590
5-(hydroxymethyl)-N-(5-methoxypentyl)-1-propylpyrrole-3-sulfonamide
CID 106002042
5-(hydroxymethyl)-1-methyl-N-(5-methylhexyl)pyrrole-3-sulfonamide
CID 115327459
1-methyl-N-(4-methylpentyl)-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106017012
2-bromo-N-(4-methoxybutyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106053935
N-(3-methoxy-2-methylpropyl)-1-methyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 106050793
1-methyl-N-(4-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106080224
1-ethyl-N-(3-methylbutyl)-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide
CID 106059232
1-methyl-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 106063695
N-(2-butoxyethyl)-5-(ethylaminomethyl)-1-methylpyrrole-3-sulfonamide
CID 106017597

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
The IUPAC name of N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide (CID 106054022) is N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide.
What is the SMILES notation for N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
The canonical SMILES for N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide is COCCCCNS(=O)(=O)c1cc(CNC(C)C)n(C)c1.
What is the InChIKey of N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
The InChIKey is QEZXNOSJMPKGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-12(2)15-10-13-9-14(11-17(13)3)21(18,19)16-7-5-6-8-20-4/h9,11-12,15-16H,5-8,10H2,1-4H3.
What are the key properties of N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide?
N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide has a molecular weight of 317.46 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxybutyl)-1-methyl-5-[(propan-2-ylamino)methyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 106054022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).