(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

C17H19ClN2O7S — CID 155796067

IUPAC(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
SMILESCCOC(=O)C(C)OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C17H19ClN2O7S/c1-3-25-16(21)10(2)27-17(22)12-7-15(28(19,23)24)13(18)8-14(12)20-9-11-5-4-6-26-11/h4-8,10,20H,3,9H2,1-2H3,(H2,19,23,24)
InChIKeyMDJYUMOMTQESHG-UHFFFAOYSA-N
MW430.87 g/mol
LogP2.30
Rot. Bonds8

About (1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (PubChem CID 155796067) has the molecular formula C17H19ClN2O7S and a molecular weight of 430.87 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
PubChem CID155796067
Molecular FormulaC17H19ClN2O7S
Molecular Weight430.87 g/mol
Exact Mass430.06
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
SMILESCCOC(=O)C(C)OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
InChIInChI=1S/C17H19ClN2O7S/c1-3-25-16(21)10(2)27-17(22)12-7-15(28(19,23)24)13(18)8-14(12)20-9-11-5-4-6-26-11/h4-8,10,20H,3,9H2,1-2H3,(H2,19,23,24)
InChIKeyMDJYUMOMTQESHG-UHFFFAOYSA-N
XLogP2.30
TPSA137.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-methoxyethyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 118302031
methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 87081207
CID 68522905
CID 68522905
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate
CID 162125317
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
CID 141273993
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70405921
S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate
CID 46853545
2-chloro-4-(furan-2-ylmethylamino)-5-(imidazole-1-carbonyl)benzenesulfonamide
CID 58344429
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid
CID 18649645
[4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 69129276
[4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 140516733

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (CID 155796067) is (1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is CCOC(=O)C(C)OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The InChIKey is MDJYUMOMTQESHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O7S/c1-3-25-16(21)10(2)27-17(22)12-7-15(28(19,23)24)13(18)8-14(12)20-9-11-5-4-6-26-11/h4-8,10,20H,3,9H2,1-2H3,(H2,19,23,24).
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate has a molecular weight of 430.87 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is sourced from PubChem (CID 155796067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).