tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate

C15H22ClN3O4S — CID 90881042

IUPACtert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate
SMILESC/N=C(\N)c1ccc(S(=O)(=O)NCCC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H22ClN3O4S/c1-15(2,3)23-13(20)7-8-19-24(21,22)12-6-5-10(9-11(12)16)14(17)18-4/h5-6,9,19H,7-8H2,1-4H3,(H2,17,18)
InChIKeyYZQRGSNGWYVXFC-UHFFFAOYSA-N
MW375.88 g/mol
LogP1.69
Rot. Bonds6

About tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate

tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate (PubChem CID 90881042) has the molecular formula C15H22ClN3O4S and a molecular weight of 375.88 g/mol. Its IUPAC name is tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate
PubChem CID90881042
Molecular FormulaC15H22ClN3O4S
Molecular Weight375.88 g/mol
Exact Mass375.10
IUPAC Nametert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate
SMILESC/N=C(\N)c1ccc(S(=O)(=O)NCCC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C15H22ClN3O4S/c1-15(2,3)23-13(20)7-8-19-24(21,22)12-6-5-10(9-11(12)16)14(17)18-4/h5-6,9,19H,7-8H2,1-4H3,(H2,17,18)
InChIKeyYZQRGSNGWYVXFC-UHFFFAOYSA-N
XLogP1.69
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248
methyl 3-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]propanoate
CID 87503188
tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 70153486
methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
CID 119962169
tert-butyl 3-(naphthalen-1-ylsulfonylamino)propanoate
CID 3667575
methyl 3-chloro-4-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 119973152
tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 4984455
tert-butyl 3-[[3-chloro-5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]propanoate
CID 58554231
methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate
CID 120716497
tert-butyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 3577998
3-fluoro-4-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate (CID 90881042) is tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate is C/N=C(\N)c1ccc(S(=O)(=O)NCCC(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate?
The InChIKey is YZQRGSNGWYVXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O4S/c1-15(2,3)23-13(20)7-8-19-24(21,22)12-6-5-10(9-11(12)16)14(17)18-4/h5-6,9,19H,7-8H2,1-4H3,(H2,17,18).
What are the key properties of tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate?
tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate has a molecular weight of 375.88 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-chloro-4-(N'-methylcarbamimidoyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 90881042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).