2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid

C13H17ClN2O5S — CID 139329905

IUPAC2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid
SMILESCO/N=C(\C)N(C)Cc1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C13H17ClN2O5S/c1-8(15-21-3)16(2)7-10-11(22(4,19)20)6-5-9(12(10)14)13(17)18/h5-6H,7H2,1-4H3,(H,17,18)/b15-8+
InChIKeyFGMOVQYQQAXSMX-OVCLIPMQSA-N
MW348.81 g/mol
LogP1.85
Rot. Bonds5

About 2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid

2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid (PubChem CID 139329905) has the molecular formula C13H17ClN2O5S and a molecular weight of 348.81 g/mol. Its IUPAC name is 2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid
PubChem CID139329905
Molecular FormulaC13H17ClN2O5S
Molecular Weight348.81 g/mol
Exact Mass348.05
IUPAC Name2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid
SMILESCO/N=C(\C)N(C)Cc1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C13H17ClN2O5S/c1-8(15-21-3)16(2)7-10-11(22(4,19)20)6-5-9(12(10)14)13(17)18/h5-6H,7H2,1-4H3,(H,17,18)/b15-8+
InChIKeyFGMOVQYQQAXSMX-OVCLIPMQSA-N
XLogP1.85
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid
CID 11172758
3-[[(3-amino-2-chloroprop-2-enylidene)amino]methyl]-2-chloro-4-methylsulfonylbenzoic acid
CID 149137803
2-chloro-3-(dimethoxymethyl)-4-methylsulfonylbenzoic acid
CID 18974775
2-chloro-4-ethylsulfonyl-3-methylbenzoic acid
CID 86213592
3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid
CID 67980695
2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride
CID 175088427
3-butan-2-ylsulfonyl-2-chloro-4-methylsulfonylbenzoic acid
CID 176825748
2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid
CID 54434229
2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethylsulfinyl)benzoic acid
CID 170946093
2-chloro-4-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropylsulfinyl)benzoic acid
CID 176825730
2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid
CID 175937072
(2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate
CID 3818264

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid (CID 139329905) is 2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid is CO/N=C(\C)N(C)Cc1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid?
The InChIKey is FGMOVQYQQAXSMX-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H17ClN2O5S/c1-8(15-21-3)16(2)7-10-11(22(4,19)20)6-5-9(12(10)14)13(17)18/h5-6H,7H2,1-4H3,(H,17,18)/b15-8+.
What are the key properties of 2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid?
2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid has a molecular weight of 348.81 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[[(E)-N-methoxy-C-methylcarbonimidoyl]-methylamino]methyl]-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 139329905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).