1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid

C13H19NO7S — CID 14050282

IUPAC1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid
SMILESCOCCNC(C)S(=O)(=O)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C11H17NO3S.C2H2O4/c1-10(12-8-9-15-2)16(13,14)11-6-4-3-5-7-11;3-1(4)2(5)6/h3-7,10,12H,8-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBIMXAIFQBJXAAL-UHFFFAOYSA-N
MW333.36 g/mol
LogP0.20
Rot. Bonds6

About 1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid

1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid (PubChem CID 14050282) has the molecular formula C13H19NO7S and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid
PubChem CID14050282
Molecular FormulaC13H19NO7S
Molecular Weight333.36 g/mol
Exact Mass333.09
IUPAC Name1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid
SMILESCOCCNC(C)S(=O)(=O)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C11H17NO3S.C2H2O4/c1-10(12-8-9-15-2)16(13,14)11-6-4-3-5-7-11;3-1(4)2(5)6/h3-7,10,12H,8-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBIMXAIFQBJXAAL-UHFFFAOYSA-N
XLogP0.20
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)-N-(2-methoxyethyl)propanamide
CID 47119405
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
2-(benzenesulfonyl)-N-(2-methoxyethyl)acetamide
CID 4669568
(2R)-N-(2-methoxyethyl)-2-(4-methoxyphenyl)sulfonylpropanamide
CID 94027440
2-[1-(4-methylphenyl)sulfonylethylamino]-1-phenylethanone
CID 59806297
(2R)-N-(2-methoxyethyl)-2-(3-methoxyphenyl)sulfonylpropanamide
CID 94027401
(1R)-N-(2-methoxyethyl)-2-methyl-1-phenylpropan-1-amine
CID 93043964
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
4-(benzenesulfonamido)-N-(1-methoxypropan-2-yl)benzamide
CID 6459980
benzyl N-[(2S)-2-(2-methoxyethylamino)propyl]carbamate
CID 167763104
2-(2-chlorophenyl)sulfonyl-N-(2-methoxyethyl)propanamide
CID 47217645
(2R)-2-(2-bromophenyl)-2-(2-methoxyethylamino)acetic acid
CID 94479863

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid?
The IUPAC name of 1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid (CID 14050282) is 1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid?
The canonical SMILES for 1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid is COCCNC(C)S(=O)(=O)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid?
The InChIKey is BIMXAIFQBJXAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S.C2H2O4/c1-10(12-8-9-15-2)16(13,14)11-6-4-3-5-7-11;3-1(4)2(5)6/h3-7,10,12H,8-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid?
1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid has a molecular weight of 333.36 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(2-methoxyethyl)ethanamine;oxalic acid is sourced from PubChem (CID 14050282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).