4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride

C6H14ClNO6S2 — CID 87416420

IUPAC4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride
SMILESCS(=O)(=O)N(CCCC(=O)O)S(C)(=O)=O.Cl
InChIInChI=1S/C6H13NO6S2.ClH/c1-14(10,11)7(15(2,12)13)5-3-4-6(8)9;/h3-5H2,1-2H3,(H,8,9);1H
InChIKeyRKJMMZYVFCCRMU-UHFFFAOYSA-N
MW295.77 g/mol
LogP-0.51
Rot. Bonds6

About 4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride

4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride (PubChem CID 87416420) has the molecular formula C6H14ClNO6S2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride
PubChem CID87416420
Molecular FormulaC6H14ClNO6S2
Molecular Weight295.77 g/mol
Exact Mass295.00
IUPAC Name4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride
SMILESCS(=O)(=O)N(CCCC(=O)O)S(C)(=O)=O.Cl
InChIInChI=1S/C6H13NO6S2.ClH/c1-14(10,11)7(15(2,12)13)5-3-4-6(8)9;/h3-5H2,1-2H3,(H,8,9);1H
InChIKeyRKJMMZYVFCCRMU-UHFFFAOYSA-N
XLogP-0.51
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(Methylsulfonyl)amino]butanoic acid
CID 7446982
4-[Methyl(methylsulfonyl)amino]butanoic acid
CID 39239437
2-[Bis(methylsulfonyl)amino]butanoic acid;hydrochloride
CID 87416417
4-[Bis(methylsulfonyl)amino]pentanoic acid
CID 87416696
4-[Ethyl(methylsulfonyl)amino]butanoic acid
CID 39242296
4-(Methylsulfonylmethylsulfonylamino)butanoic acid
CID 82839583
4-[Methyl(methylsulfonylmethylsulfonyl)amino]butanoic acid
CID 82839702
4-[Bis(methylsulfonyl)amino]butanoic acid
CID 87416421
4-[[Dimethyl(oxo)-lambda6-sulfanylidene]amino]butanoic acid
CID 131211785

Frequently Asked Questions

What is the IUPAC name of 4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride?
The IUPAC name of 4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride (CID 87416420) is 4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride?
The canonical SMILES for 4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride is CS(=O)(=O)N(CCCC(=O)O)S(C)(=O)=O.Cl.
What is the InChIKey of 4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride?
The InChIKey is RKJMMZYVFCCRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO6S2.ClH/c1-14(10,11)7(15(2,12)13)5-3-4-6(8)9;/h3-5H2,1-2H3,(H,8,9);1H.
What are the key properties of 4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride?
4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride has a molecular weight of 295.77 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(methylsulfonyl)amino]butanoic acid;hydrochloride is sourced from PubChem (CID 87416420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).