2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid

C28H39N3O5S — CID 28960205

IUPAC2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN(CCN3CCOCC3)c3ccccc3)C2)cc1
InChIInChI=1S/C28H39N3O5S/c1-23-7-9-27(10-8-23)37(34,35)31-14-12-24(21-28(32)33)25(22-31)11-13-30(26-5-3-2-4-6-26)16-15-29-17-19-36-20-18-29/h2-10,24-25H,11-22H2,1H3,(H,32,33)/t24-,25-/m0/s1
InChIKeyKBBRLTJQIGJDBZ-DQEYMECFSA-N
MW529.70 g/mol
LogP3.33
Rot. Bonds11

About 2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid (PubChem CID 28960205) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
PubChem CID28960205
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Name2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN(CCN3CCOCC3)c3ccccc3)C2)cc1
InChIInChI=1S/C28H39N3O5S/c1-23-7-9-27(10-8-23)37(34,35)31-14-12-24(21-28(32)33)25(22-31)11-13-30(26-5-3-2-4-6-26)16-15-29-17-19-36-20-18-29/h2-10,24-25H,11-22H2,1H3,(H,32,33)/t24-,25-/m0/s1
InChIKeyKBBRLTJQIGJDBZ-DQEYMECFSA-N
XLogP3.33
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid (CID 28960205) is 2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN(CCN3CCOCC3)c3ccccc3)C2)cc1.
What is the InChIKey of 2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is KBBRLTJQIGJDBZ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-23-7-9-27(10-8-23)37(34,35)31-14-12-24(21-28(32)33)25(22-31)11-13-30(26-5-3-2-4-6-26)16-15-29-17-19-36-20-18-29/h2-10,24-25H,11-22H2,1H3,(H,32,33)/t24-,25-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 529.70 g/mol, XLogP of 3.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(4-methylphenyl)sulfonyl-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28960205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).