2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid

C15H20ClNO4S — CID 136550072

IUPAC2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid
SMILESCCCN(Cc1ccc(C(=O)O)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClNO4S/c1-2-6-17(12-5-7-22(20,21)10-12)9-11-3-4-13(15(18)19)14(16)8-11/h3-4,8,12H,2,5-7,9-10H2,1H3,(H,18,19)
InChIKeyPKDKHYOGSSMZFC-UHFFFAOYSA-N
MW345.85 g/mol
LogP2.44
Rot. Bonds6

About 2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid

2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid (PubChem CID 136550072) has the molecular formula C15H20ClNO4S and a molecular weight of 345.85 g/mol. Its IUPAC name is 2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid
PubChem CID136550072
Molecular FormulaC15H20ClNO4S
Molecular Weight345.85 g/mol
Exact Mass345.08
IUPAC Name2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid
SMILESCCCN(Cc1ccc(C(=O)O)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20ClNO4S/c1-2-6-17(12-5-7-22(20,21)10-12)9-11-3-4-13(15(18)19)14(16)8-11/h3-4,8,12H,2,5-7,9-10H2,1H3,(H,18,19)
InChIKeyPKDKHYOGSSMZFC-UHFFFAOYSA-N
XLogP2.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid with MolForge

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Related Compounds

(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol
CID 110881825
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
(3S)-N-butyl-N-[(4-nitrophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370039
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584
(3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
CID 95173139
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18817930
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]ethanone
CID 97339114
2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 81441596

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid (CID 136550072) is 2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid is CCCN(Cc1ccc(C(=O)O)c(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid?
The InChIKey is PKDKHYOGSSMZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4S/c1-2-6-17(12-5-7-22(20,21)10-12)9-11-3-4-13(15(18)19)14(16)8-11/h3-4,8,12H,2,5-7,9-10H2,1H3,(H,18,19).
What are the key properties of 2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid?
2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid has a molecular weight of 345.85 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid is sourced from PubChem (CID 136550072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).