N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide

C13H23N3O2S — CID 106076084

IUPACN-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide
SMILESCCc1cccnc1CNS(=O)(=O)CCCCNC
InChIInChI=1S/C13H23N3O2S/c1-3-12-7-6-9-15-13(12)11-16-19(17,18)10-5-4-8-14-2/h6-7,9,14,16H,3-5,8,10-11H2,1-2H3
InChIKeyFHQKESXNAAAVQV-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.06
Rot. Bonds9

About N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide

N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide (PubChem CID 106076084) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide
PubChem CID106076084
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide
SMILESCCc1cccnc1CNS(=O)(=O)CCCCNC
InChIInChI=1S/C13H23N3O2S/c1-3-12-7-6-9-15-13(12)11-16-19(17,18)10-5-4-8-14-2/h6-7,9,14,16H,3-5,8,10-11H2,1-2H3
InChIKeyFHQKESXNAAAVQV-UHFFFAOYSA-N
XLogP1.06
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.06
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

4-[(3-ethyl-2-pyridinyl)methylsulfamoyl]butanoic acid
CID 82731751
N-[(4-ethylphenyl)methyl]-4-(methylamino)butane-1-sulfonamide
CID 106088943
4-chloro-N-[(3-methyl-2-pyridinyl)methyl]butane-1-sulfonamide
CID 116816179
N-[(3-ethyl-2-pyridinyl)methyl]-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106076088
4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 106013145
2,3-diethylpyridine
CID 14747123
2-[(3-ethyl-2-pyridinyl)methylamino]ethanol
CID 82738095
N-[(3-ethyl-2-pyridinyl)methyl]-1-piperidin-3-ylmethanesulfonamide
CID 82742611
N-[(3-ethyl-2-pyridinyl)methyl]piperazine-1-sulfonamide
CID 82739369
4-amino-N-[(2-ethylphenyl)methyl]butane-1-sulfonamide
CID 64682841
N-[(3-ethyl-2-pyridinyl)methyl]-6-hydrazinylpyridine-3-sulfonamide
CID 82736468
N-[(3-methyl-2-pyridinyl)methyl]-2-(propan-2-ylamino)ethanesulfonamide
CID 63309364

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide?
The IUPAC name of N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide (CID 106076084) is N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide?
The canonical SMILES for N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide is CCc1cccnc1CNS(=O)(=O)CCCCNC.
What is the InChIKey of N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide?
The InChIKey is FHQKESXNAAAVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-3-12-7-6-9-15-13(12)11-16-19(17,18)10-5-4-8-14-2/h6-7,9,14,16H,3-5,8,10-11H2,1-2H3.
What are the key properties of N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide?
N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide has a molecular weight of 285.41 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-2-pyridinyl)methyl]-4-(methylamino)butane-1-sulfonamide is sourced from PubChem (CID 106076084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).