4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid

C15H20N2O5S — CID 122009613

IUPAC4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC1CCCCS1(=O)=O
InChIInChI=1S/C15H20N2O5S/c18-14(19)12-6-4-11(5-7-12)9-16-15(20)17-10-13-3-1-2-8-23(13,21)22/h4-7,13H,1-3,8-10H2,(H,18,19)(H2,16,17,20)
InChIKeyARFIETNMJXGPSW-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.15
Rot. Bonds5

About 4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid

4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122009613) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid
PubChem CID122009613
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC1CCCCS1(=O)=O
InChIInChI=1S/C15H20N2O5S/c18-14(19)12-6-4-11(5-7-12)9-16-15(20)17-10-13-3-1-2-8-23(13,21)22/h4-7,13H,1-3,8-10H2,(H,18,19)(H2,16,17,20)
InChIKeyARFIETNMJXGPSW-UHFFFAOYSA-N
XLogP1.15
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
CID 122019975
2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid
CID 117235113
2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81043037
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid
CID 122019598
4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828
4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid
CID 122007556
4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid
CID 120512996
5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]furan-3-carboxylic acid
CID 104607768
4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
CID 108913960
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid (CID 122009613) is 4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NCC1CCCCS1(=O)=O.
What is the InChIKey of 4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is ARFIETNMJXGPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c18-14(19)12-6-4-11(5-7-12)9-16-15(20)17-10-13-3-1-2-8-23(13,21)22/h4-7,13H,1-3,8-10H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid?
4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122009613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).