2-amino-N-butyl-4-methylsulfonylbutanamide

C9H20N2O3S — CID 24690618

IUPAC2-amino-N-butyl-4-methylsulfonylbutanamide
SMILESCCCCNC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C9H20N2O3S/c1-3-4-6-11-9(12)8(10)5-7-15(2,13)14/h8H,3-7,10H2,1-2H3,(H,11,12)
InChIKeyIXYSMDNAWQLABX-UHFFFAOYSA-N
MW236.34 g/mol
LogP-0.34
Rot. Bonds7

About 2-amino-N-butyl-4-methylsulfonylbutanamide

2-amino-N-butyl-4-methylsulfonylbutanamide (PubChem CID 24690618) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-amino-N-butyl-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-butyl-4-methylsulfonylbutanamide
PubChem CID24690618
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name2-amino-N-butyl-4-methylsulfonylbutanamide
SMILESCCCCNC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C9H20N2O3S/c1-3-4-6-11-9(12)8(10)5-7-15(2,13)14/h8H,3-7,10H2,1-2H3,(H,11,12)
InChIKeyIXYSMDNAWQLABX-UHFFFAOYSA-N
XLogP-0.34
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 5-0.34
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

2-amino-N-ethyl-4-methylsulfonylbutanamide
CID 24697380
(2R)-2-amino-N-butylpentanamide
CID 82668431
(2S)-2-amino-N-butylhexanamide;hydrochloride
CID 86592163
2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide
CID 115751066
2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119957267
(2S)-2-amino-N-butyl-4-chlorobutanamide
CID 169302216
(2R)-2-amino-N-[3-(methanesulfonamido)propyl]pentanamide
CID 103795309
2-amino-N-[2-[di(propan-2-yl)amino]ethyl]-4-methylsulfonylbutanamide
CID 43098583
2-amino-N-hexylhexanamide
CID 60852762
2-amino-N-[2-(dimethylamino)propyl]-4-methylsulfonylbutanamide
CID 54913489
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate
CID 60914301

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-butyl-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-butyl-4-methylsulfonylbutanamide (CID 24690618) is 2-amino-N-butyl-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-butyl-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-butyl-4-methylsulfonylbutanamide is CCCCNC(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 2-amino-N-butyl-4-methylsulfonylbutanamide?
The InChIKey is IXYSMDNAWQLABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-3-4-6-11-9(12)8(10)5-7-15(2,13)14/h8H,3-7,10H2,1-2H3,(H,11,12).
What are the key properties of 2-amino-N-butyl-4-methylsulfonylbutanamide?
2-amino-N-butyl-4-methylsulfonylbutanamide has a molecular weight of 236.34 g/mol, XLogP of -0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butyl-4-methylsulfonylbutanamide is sourced from PubChem (CID 24690618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).