2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid

C21H23ClN2O5S — CID 69491012

IUPAC2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN2O5S/c22-17-8-10-18(11-9-17)30(28,29)24(19-3-1-2-12-23-21(19)27)14-16-6-4-15(5-7-16)13-20(25)26/h4-11,19H,1-3,12-14H2,(H,23,27)(H,25,26)/t19-/m1/s1
InChIKeyZVYGOFQGPCAYTI-LJQANCHMSA-N
MW450.94 g/mol
LogP2.83
Rot. Bonds7

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

2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid (PubChem CID 69491012) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is 2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
PubChem CID69491012
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Name2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN2O5S/c22-17-8-10-18(11-9-17)30(28,29)24(19-3-1-2-12-23-21(19)27)14-16-6-4-15(5-7-16)13-20(25)26/h4-11,19H,1-3,12-14H2,(H,23,27)(H,25,26)/t19-/m1/s1
InChIKeyZVYGOFQGPCAYTI-LJQANCHMSA-N
XLogP2.83
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid (CID 69491012) is 2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid?
The InChIKey is ZVYGOFQGPCAYTI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c22-17-8-10-18(11-9-17)30(28,29)24(19-3-1-2-12-23-21(19)27)14-16-6-4-15(5-7-16)13-20(25)26/h4-11,19H,1-3,12-14H2,(H,23,27)(H,25,26)/t19-/m1/s1.
What are the key properties of 2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid?
2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid has a molecular weight of 450.94 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 69491012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).