methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate

C21H23ClN2O5S — CID 54583678

IUPACmethyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN2O5S/c1-29-21(26)16-7-5-15(6-8-16)14-24(19-4-2-3-13-23-20(19)25)30(27,28)18-11-9-17(22)10-12-18/h5-12,19H,2-4,13-14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyIITWIPFQRAMPPZ-LJQANCHMSA-N
MW450.94 g/mol
LogP2.99
Rot. Bonds6

About methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate

methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate (PubChem CID 54583678) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate
PubChem CID54583678
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Namemethyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN2O5S/c1-29-21(26)16-7-5-15(6-8-16)14-24(19-4-2-3-13-23-20(19)25)30(27,28)18-11-9-17(22)10-12-18/h5-12,19H,2-4,13-14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyIITWIPFQRAMPPZ-LJQANCHMSA-N
XLogP2.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate (CID 54583678) is methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate is COC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate?
The InChIKey is IITWIPFQRAMPPZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-29-21(26)16-7-5-15(6-8-16)14-24(19-4-2-3-13-23-20(19)25)30(27,28)18-11-9-17(22)10-12-18/h5-12,19H,2-4,13-14H2,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate?
methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate has a molecular weight of 450.94 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate is sourced from PubChem (CID 54583678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).