3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid

C17H17ClN2O6S — CID 6734153

IUPAC3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid
SMILESCc1cc(Cl)ccc1OC(C)C(=O)NNC(=O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H17ClN2O6S/c1-10-8-13(18)6-7-15(10)26-11(2)16(21)19-20-17(22)12-4-3-5-14(9-12)27(23,24)25/h3-9,11H,1-2H3,(H,19,21)(H,20,22)(H,23,24,25)
InChIKeyQZNDDDIDRJXDGD-UHFFFAOYSA-N
MW412.85 g/mol
LogP2.12
Rot. Bonds5

About 3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid

3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid (PubChem CID 6734153) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is 3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid
PubChem CID6734153
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Name3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid
SMILESCc1cc(Cl)ccc1OC(C)C(=O)NNC(=O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C17H17ClN2O6S/c1-10-8-13(18)6-7-15(10)26-11(2)16(21)19-20-17(22)12-4-3-5-14(9-12)27(23,24)25/h3-9,11H,1-2H3,(H,19,21)(H,20,22)(H,23,24,25)
InChIKeyQZNDDDIDRJXDGD-UHFFFAOYSA-N
XLogP2.12
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
3-bromo-N'-[2-(2,4-dichlorophenoxy)propanoyl]benzohydrazide
CID 54790817
3-methyl-N'-[2-(2-methylphenoxy)propanoyl]benzohydrazide
CID 4010185
1-[2-(4-chloro-2-methylphenoxy)propanoylamino]-3-(4-methylphenyl)sulfonylurea
CID 110191834
1-N',4-N'-bis[2-(2,4-dichlorophenoxy)propanoyl]benzene-1,4-dicarbohydrazide
CID 3359373
3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide
CID 30126849
N-benzyl-3-[[2-(4-chlorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide
CID 42997955
(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 10516151
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
(2S)-2-(4-chloro-2-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide
CID 7027007
(2R)-N-carbamoyl-2-(4-chloro-2-methylphenoxy)propanamide
CID 8709006
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid?
The IUPAC name of 3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid (CID 6734153) is 3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid?
The canonical SMILES for 3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid is Cc1cc(Cl)ccc1OC(C)C(=O)NNC(=O)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid?
The InChIKey is QZNDDDIDRJXDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-10-8-13(18)6-7-15(10)26-11(2)16(21)19-20-17(22)12-4-3-5-14(9-12)27(23,24)25/h3-9,11H,1-2H3,(H,19,21)(H,20,22)(H,23,24,25).
What are the key properties of 3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid?
3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid has a molecular weight of 412.85 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloro-2-methylphenoxy)propanoylamino]carbamoyl]benzenesulfonic acid is sourced from PubChem (CID 6734153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).