3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid

C37H35ClN2O6S — CID 87968490

IUPAC3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid
SMILESCc1cc(C(=O)O)c(OCc2ccccc2)c(S(=O)(=O)c2ccc(CCN(Cc3ccccc3)C[C@H](O)c3ccc(Cl)nc3)cc2)c1
InChIInChI=1S/C37H35ClN2O6S/c1-26-20-32(37(42)43)36(46-25-29-10-6-3-7-11-29)34(21-26)47(44,45)31-15-12-27(13-16-31)18-19-40(23-28-8-4-2-5-9-28)24-33(41)30-14-17-35(38)39-22-30/h2-17,20-22,33,41H,18-19,23-25H2,1H3,(H,42,43)/t33-/m0/s1
InChIKeyDZXJMJNMKXSWSU-XIFFEERXSA-N
MW671.22 g/mol
LogP6.93
Rot. Bonds14

About 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid

3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid (PubChem CID 87968490) has the molecular formula C37H35ClN2O6S and a molecular weight of 671.22 g/mol. Its IUPAC name is 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid
PubChem CID87968490
Molecular FormulaC37H35ClN2O6S
Molecular Weight671.22 g/mol
Exact Mass670.19
IUPAC Name3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid
SMILESCc1cc(C(=O)O)c(OCc2ccccc2)c(S(=O)(=O)c2ccc(CCN(Cc3ccccc3)C[C@H](O)c3ccc(Cl)nc3)cc2)c1
InChIInChI=1S/C37H35ClN2O6S/c1-26-20-32(37(42)43)36(46-25-29-10-6-3-7-11-29)34(21-26)47(44,45)31-15-12-27(13-16-31)18-19-40(23-28-8-4-2-5-9-28)24-33(41)30-14-17-35(38)39-22-30/h2-17,20-22,33,41H,18-19,23-25H2,1H3,(H,42,43)/t33-/m0/s1
InChIKeyDZXJMJNMKXSWSU-XIFFEERXSA-N
XLogP6.93
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.22
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid?
The IUPAC name of 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid (CID 87968490) is 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid?
The canonical SMILES for 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid is Cc1cc(C(=O)O)c(OCc2ccccc2)c(S(=O)(=O)c2ccc(CCN(Cc3ccccc3)C[C@H](O)c3ccc(Cl)nc3)cc2)c1.
What is the InChIKey of 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid?
The InChIKey is DZXJMJNMKXSWSU-XIFFEERXSA-N. The full InChI is InChI=1S/C37H35ClN2O6S/c1-26-20-32(37(42)43)36(46-25-29-10-6-3-7-11-29)34(21-26)47(44,45)31-15-12-27(13-16-31)18-19-40(23-28-8-4-2-5-9-28)24-33(41)30-14-17-35(38)39-22-30/h2-17,20-22,33,41H,18-19,23-25H2,1H3,(H,42,43)/t33-/m0/s1.
What are the key properties of 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid?
3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid has a molecular weight of 671.22 g/mol, XLogP of 6.93, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 87968490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).