1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride

C21H28ClNO6S2 — CID 157461410

IUPAC1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride
SMILESCCCC(=O)CS(=O)(=O)c1ccccc1.CNCC(=O)CS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C11H14O3S.C10H13NO3S.ClH/c1-2-6-10(12)9-15(13,14)11-7-4-3-5-8-11;1-11-7-9(12)8-15(13,14)10-5-3-2-4-6-10;/h3-5,7-8H,2,6,9H2,1H3;2-6,11H,7-8H2,1H3;1H
InChIKeyVMMPWIIBOWXJDS-UHFFFAOYSA-N
MW490.04 g/mol
LogP2.50
Rot. Bonds10

About 1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride

1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride (PubChem CID 157461410) has the molecular formula C21H28ClNO6S2 and a molecular weight of 490.04 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride
PubChem CID157461410
Molecular FormulaC21H28ClNO6S2
Molecular Weight490.04 g/mol
Exact Mass489.10
IUPAC Name1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride
SMILESCCCC(=O)CS(=O)(=O)c1ccccc1.CNCC(=O)CS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C11H14O3S.C10H13NO3S.ClH/c1-2-6-10(12)9-15(13,14)11-7-4-3-5-8-11;1-11-7-9(12)8-15(13,14)10-5-3-2-4-6-10;/h3-5,7-8H,2,6,9H2,1H3;2-6,11H,7-8H2,1H3;1H
InChIKeyVMMPWIIBOWXJDS-UHFFFAOYSA-N
XLogP2.50
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.04
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(benzenesulfonyl)pentadecan-2-one
CID 10915541
2-(benzenesulfonyl)-N-propylacetamide
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1-(benzenesulfonyl)-3-chloropropan-2-one
CID 555621
1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 64643363
N-(benzenesulfonyl)-2-(methylamino)acetamide;hydrochloride
CID 90425402
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592
2-(benzenesulfonyl)-N-methylethanamine;hydrochloride
CID 155973548
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
CID 71345032
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
methyl 2-[[2-(benzenesulfonyl)acetyl]amino]acetate
CID 17257191
(E)-1-(benzenesulfonyl)hept-3-en-2-one
CID 13413825
1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one
CID 11847395

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride?
The IUPAC name of 1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride (CID 157461410) is 1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride?
The canonical SMILES for 1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride is CCCC(=O)CS(=O)(=O)c1ccccc1.CNCC(=O)CS(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of 1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride?
The InChIKey is VMMPWIIBOWXJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S.C10H13NO3S.ClH/c1-2-6-10(12)9-15(13,14)11-7-4-3-5-8-11;1-11-7-9(12)8-15(13,14)10-5-3-2-4-6-10;/h3-5,7-8H,2,6,9H2,1H3;2-6,11H,7-8H2,1H3;1H.
What are the key properties of 1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride?
1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride has a molecular weight of 490.04 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(methylamino)propan-2-one;1-(benzenesulfonyl)pentan-2-one;hydrochloride is sourced from PubChem (CID 157461410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).