[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate

C22H28N2O7S — CID 41044691

IUPAC[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCC(C)C
InChIInChI=1S/C22H28N2O7S/c1-5-29-20-12-16(6-11-19(20)30-13-14(2)3)22(26)31-15(4)21(25)24-17-7-9-18(10-8-17)32(23,27)28/h6-12,14-15H,5,13H2,1-4H3,(H,24,25)(H2,23,27,28)/t15-/m1/s1
InChIKeyBWPLYUKRNVUHTP-OAHLLOKOSA-N
MW464.54 g/mol
LogP2.95
Rot. Bonds10

About [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate (PubChem CID 41044691) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
PubChem CID41044691
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCC(C)C
InChIInChI=1S/C22H28N2O7S/c1-5-29-20-12-16(6-11-19(20)30-13-14(2)3)22(26)31-15(4)21(25)24-17-7-9-18(10-8-17)32(23,27)28/h6-12,14-15H,5,13H2,1-4H3,(H,24,25)(H2,23,27,28)/t15-/m1/s1
InChIKeyBWPLYUKRNVUHTP-OAHLLOKOSA-N
XLogP2.95
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
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[1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 42970974
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535397
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 8952988
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2395851
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-propoxybenzoate
CID 7211739
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500963
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416046
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 7904130
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416196
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate (CID 41044691) is [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate is CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCC(C)C.
What is the InChIKey of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is BWPLYUKRNVUHTP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-5-29-20-12-16(6-11-19(20)30-13-14(2)3)22(26)31-15(4)21(25)24-17-7-9-18(10-8-17)32(23,27)28/h6-12,14-15H,5,13H2,1-4H3,(H,24,25)(H2,23,27,28)/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate?
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 464.54 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 41044691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).