N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide

C12H22N6O5S — CID 90455556

IUPACN-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide
SMILESCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCc1nn[nH]n1
InChIInChI=1S/C12H22N6O5S/c1-23-8-7-13-11(19)6-3-9-24(21,22)16-12(20)5-2-4-10-14-17-18-15-10/h2-9H2,1H3,(H,13,19)(H,16,20)(H,14,15,17,18)
InChIKeyCKUVYAZSTHGSDL-UHFFFAOYSA-N
MW362.41 g/mol
LogP-1.49
Rot. Bonds12

About N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide

N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide (PubChem CID 90455556) has the molecular formula C12H22N6O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide.

Molecular Properties

Compound NameN-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide
PubChem CID90455556
Molecular FormulaC12H22N6O5S
Molecular Weight362.41 g/mol
Exact Mass362.14
IUPAC NameN-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide
SMILESCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCc1nn[nH]n1
InChIInChI=1S/C12H22N6O5S/c1-23-8-7-13-11(19)6-3-9-24(21,22)16-12(20)5-2-4-10-14-17-18-15-10/h2-9H2,1H3,(H,13,19)(H,16,20)(H,14,15,17,18)
InChIKeyCKUVYAZSTHGSDL-UHFFFAOYSA-N
XLogP-1.49
TPSA156.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
CID 67104639
2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159772365
2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 161359933
(2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid
CID 129288257
5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 123697479
(2S)-2-[[(4S)-4-carboxy-4-[6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoylamino]butanoyl]amino]-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 59616538
N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
CID 118175481
N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
CID 118175483
N-methylsulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
CID 130331563
(2S)-5-amino-2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 139387411
(2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 159561648
N-[4-oxo-4-(propylamino)butyl]-16-(2H-tetrazol-5-yl)hexadecanamide
CID 129191004

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide?
The IUPAC name of N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide (CID 90455556) is N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide.
What is the SMILES notation for N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide?
The canonical SMILES for N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide is COCCNC(=O)CCCS(=O)(=O)NC(=O)CCCc1nn[nH]n1.
What is the InChIKey of N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide?
The InChIKey is CKUVYAZSTHGSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O5S/c1-23-8-7-13-11(19)6-3-9-24(21,22)16-12(20)5-2-4-10-14-17-18-15-10/h2-9H2,1H3,(H,13,19)(H,16,20)(H,14,15,17,18).
What are the key properties of N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide?
N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide has a molecular weight of 362.41 g/mol, XLogP of -1.49, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide is sourced from PubChem (CID 90455556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).