ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride

C18H22ClN3O4S — CID 142650046

IUPACethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)OCC)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H21N3O4S.ClH/c1-3-25-18(22)16(13-5-4-6-15(11-13)26(2,23)24)21-14-9-7-12(8-10-14)17(19)20;/h4-11,16,21H,3H2,1-2H3,(H3,19,20);1H
InChIKeyNRXSDIUQYHGHJX-UHFFFAOYSA-N
MW411.91 g/mol
LogP2.51
Rot. Bonds7

About ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride

ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride (PubChem CID 142650046) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride
PubChem CID142650046
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Nameethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(C(=O)OCC)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H21N3O4S.ClH/c1-3-25-18(22)16(13-5-4-6-15(11-13)26(2,23)24)21-14-9-7-12(8-10-14)17(19)20;/h4-11,16,21H,3H2,1-2H3,(H3,19,20);1H
InChIKeyNRXSDIUQYHGHJX-UHFFFAOYSA-N
XLogP2.51
TPSA122.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide
CID 159264690
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68653237
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 23283614
(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride
CID 70003228
2-(4-carbamimidoylanilino)-2-(3-ethyl-4-phenylphenyl)acetate;hydrochloride
CID 22038922
4-[[2-[2-(3-bromophenyl)sulfonylhydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652624
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
2-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride?
The IUPAC name of ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride (CID 142650046) is ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride.
What is the SMILES notation for ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride?
The canonical SMILES for ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(C(=O)OCC)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride?
The InChIKey is NRXSDIUQYHGHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S.ClH/c1-3-25-18(22)16(13-5-4-6-15(11-13)26(2,23)24)21-14-9-7-12(8-10-14)17(19)20;/h4-11,16,21H,3H2,1-2H3,(H3,19,20);1H.
What are the key properties of ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride?
ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride has a molecular weight of 411.91 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride is sourced from PubChem (CID 142650046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).