2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid

C20H29ClN2O6S — CID 2953892

IUPAC2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCc1cc(Cl)c(S(=O)(=O)NC(C(=O)O)C(C)C)cc1OCC(=O)NC1CCCCC1
InChIInChI=1S/C20H29ClN2O6S/c1-12(2)19(20(25)26)23-30(27,28)17-10-16(13(3)9-15(17)21)29-11-18(24)22-14-7-5-4-6-8-14/h9-10,12,14,19,23H,4-8,11H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyIEKWOFSPMVYXDG-UHFFFAOYSA-N
MW460.98 g/mol
LogP2.86
Rot. Bonds9

About 2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid

2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 2953892) has the molecular formula C20H29ClN2O6S and a molecular weight of 460.98 g/mol. Its IUPAC name is 2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID2953892
Molecular FormulaC20H29ClN2O6S
Molecular Weight460.98 g/mol
Exact Mass460.14
IUPAC Name2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCc1cc(Cl)c(S(=O)(=O)NC(C(=O)O)C(C)C)cc1OCC(=O)NC1CCCCC1
InChIInChI=1S/C20H29ClN2O6S/c1-12(2)19(20(25)26)23-30(27,28)17-10-16(13(3)9-15(17)21)29-11-18(24)22-14-7-5-4-6-8-14/h9-10,12,14,19,23H,4-8,11H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyIEKWOFSPMVYXDG-UHFFFAOYSA-N
XLogP2.86
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid (CID 2953892) is 2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid is Cc1cc(Cl)c(S(=O)(=O)NC(C(=O)O)C(C)C)cc1OCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is IEKWOFSPMVYXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O6S/c1-12(2)19(20(25)26)23-30(27,28)17-10-16(13(3)9-15(17)21)29-11-18(24)22-14-7-5-4-6-8-14/h9-10,12,14,19,23H,4-8,11H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 460.98 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]-4-methylphenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 2953892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).