5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide

C38H38ClN3O5S — CID 87967671

IUPAC5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide
SMILESCCNC(=O)c1cc(S(=O)(=O)c2ccc(CCNC(Cc3ccccc3)[C@H](O)c3ccc(Cl)nc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C38H38ClN3O5S/c1-2-40-38(44)33-24-32(18-19-35(33)47-26-29-11-7-4-8-12-29)48(45,46)31-16-13-27(14-17-31)21-22-41-34(23-28-9-5-3-6-10-28)37(43)30-15-20-36(39)42-25-30/h3-20,24-25,34,37,41,43H,2,21-23,26H2,1H3,(H,40,44)/t34?,37-/m1/s1
InChIKeyNTGKMLMDPXZRDU-LZHPWXRPSA-N
MW684.26 g/mol
LogP6.37
Rot. Bonds15

About 5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide

5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide (PubChem CID 87967671) has the molecular formula C38H38ClN3O5S and a molecular weight of 684.26 g/mol. Its IUPAC name is 5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide.

Molecular Properties

Compound Name5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide
PubChem CID87967671
Molecular FormulaC38H38ClN3O5S
Molecular Weight684.26 g/mol
Exact Mass683.22
IUPAC Name5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide
SMILESCCNC(=O)c1cc(S(=O)(=O)c2ccc(CCNC(Cc3ccccc3)[C@H](O)c3ccc(Cl)nc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C38H38ClN3O5S/c1-2-40-38(44)33-24-32(18-19-35(33)47-26-29-11-7-4-8-12-29)48(45,46)31-16-13-27(14-17-31)21-22-41-34(23-28-9-5-3-6-10-28)37(43)30-15-20-36(39)42-25-30/h3-20,24-25,34,37,41,43H,2,21-23,26H2,1H3,(H,40,44)/t34?,37-/m1/s1
InChIKeyNTGKMLMDPXZRDU-LZHPWXRPSA-N
XLogP6.37
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.26
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[2-[benzyl-[(2S)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-phenylmethoxybenzamide
CID 87968113
ethyl 2-phenylmethoxy-5-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylbenzoate
CID 86592648
2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride
CID 87968107
3-[4-[2-[benzyl-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-5-methyl-2-phenylmethoxybenzoic acid
CID 87968490
5-(ethylsulfamoyl)-2-methoxy-N-(2-phenylethyl)benzamide
CID 19257913
[3-[(5-chloro-2-phenylmethoxybenzoyl)amino]-2-methylpropyl]-dimethylazanium
CID 84838759
[4-[4-[2-[benzyl-[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate
CID 90894634
2-butoxy-5-chloro-N-(2-phenylethyl)benzamide
CID 123526498
2-chloro-5-(diethylsulfamoyl)-N-(2-phenylethyl)benzamide
CID 7732727
methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
CID 11256154
2-chloro-N-[(2-phenylmethoxyphenyl)methyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55806149
N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 11978994

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide?
The IUPAC name of 5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide (CID 87967671) is 5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide.
What is the SMILES notation for 5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide?
The canonical SMILES for 5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide is CCNC(=O)c1cc(S(=O)(=O)c2ccc(CCNC(Cc3ccccc3)[C@H](O)c3ccc(Cl)nc3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of 5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide?
The InChIKey is NTGKMLMDPXZRDU-LZHPWXRPSA-N. The full InChI is InChI=1S/C38H38ClN3O5S/c1-2-40-38(44)33-24-32(18-19-35(33)47-26-29-11-7-4-8-12-29)48(45,46)31-16-13-27(14-17-31)21-22-41-34(23-28-9-5-3-6-10-28)37(43)30-15-20-36(39)42-25-30/h3-20,24-25,34,37,41,43H,2,21-23,26H2,1H3,(H,40,44)/t34?,37-/m1/s1.
What are the key properties of 5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide?
5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide has a molecular weight of 684.26 g/mol, XLogP of 6.37, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[[(1R)-1-(6-chloro-3-pyridinyl)-1-hydroxy-3-phenylpropan-2-yl]amino]ethyl]phenyl]sulfonyl-N-ethyl-2-phenylmethoxybenzamide is sourced from PubChem (CID 87967671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).