4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid

C11H20N2O5S2 — CID 61423723

IUPAC4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)N1CCCSCC1)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-20(17,18)8-3-9(10(14)15)12-11(16)13-4-2-6-19-7-5-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyBQHGMAUUZYOECR-UHFFFAOYSA-N
MW324.42 g/mol
LogP0.02
Rot. Bonds5

About 4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid

4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid (PubChem CID 61423723) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
PubChem CID61423723
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)N1CCCSCC1)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-20(17,18)8-3-9(10(14)15)12-11(16)13-4-2-6-19-7-5-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyBQHGMAUUZYOECR-UHFFFAOYSA-N
XLogP0.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61193295
2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61186527
(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423138
3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
CID 81084619
2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 61196473
4-methoxy-2-(thiomorpholine-4-carbonylamino)butanoic acid
CID 62480080
2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61202204
3-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423085
2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61196765
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616
(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107825972
(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid
CID 61423283

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid (CID 61423723) is 4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid is CS(=O)(=O)CCC(NC(=O)N1CCCSCC1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid?
The InChIKey is BQHGMAUUZYOECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-20(17,18)8-3-9(10(14)15)12-11(16)13-4-2-6-19-7-5-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid?
4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid has a molecular weight of 324.42 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid is sourced from PubChem (CID 61423723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).