4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid

C15H19NO5S — CID 120512996

IUPAC4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C15H19NO5S/c17-14(13-3-1-2-10-22(13,20)21)16-9-8-11-4-6-12(7-5-11)15(18)19/h4-7,13H,1-3,8-10H2,(H,16,17)(H,18,19)
InChIKeySXIMKIAETZSCDL-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.01
Rot. Bonds5

About 4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid

4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 120512996) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID120512996
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C15H19NO5S/c17-14(13-3-1-2-10-22(13,20)21)16-9-8-11-4-6-12(7-5-11)15(18)19/h4-7,13H,1-3,8-10H2,(H,16,17)(H,18,19)
InChIKeySXIMKIAETZSCDL-UHFFFAOYSA-N
XLogP1.01
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide
CID 104517302
4-[2-[[(2S)-piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 103869402
5-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 104517743
4-[2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid
CID 119168864
4-[2-(piperidine-4-carbonylamino)ethyl]benzoic acid
CID 61161224
N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
CID 104520193
4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122009613
3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid
CID 104517641
4-[2-[(1-propanoylpiperidine-2-carbonyl)amino]ethyl]benzoic acid
CID 119168696
4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid
CID 120512953
N-(2-amino-2-methylpropyl)-1,1-dioxothiane-2-carboxamide
CID 104520827
N-(3-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519274

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid (CID 120512996) is 4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)C2CCCCS2(=O)=O)cc1.
What is the InChIKey of 4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is SXIMKIAETZSCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c17-14(13-3-1-2-10-22(13,20)21)16-9-8-11-4-6-12(7-5-11)15(18)19/h4-7,13H,1-3,8-10H2,(H,16,17)(H,18,19).
What are the key properties of 4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 325.39 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 120512996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).