N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide

C28H34N2O5S — CID 10459018

IUPACN-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(OC[C@@H](O)CNC2CCC(c3ccc(-c4ccccc4)cc3)CC2)ccc1O
InChIInChI=1S/C28H34N2O5S/c1-36(33,34)30-27-17-26(15-16-28(27)32)35-19-25(31)18-29-24-13-11-23(12-14-24)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,15-17,23-25,29-32H,11-14,18-19H2,1H3/t23?,24?,25-/m0/s1
InChIKeyYWUPFZHXZIRMMJ-STEQJIOHSA-N
MW510.66 g/mol
LogP4.49
Rot. Bonds10

About N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide

N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide (PubChem CID 10459018) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide
PubChem CID10459018
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC NameN-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(OC[C@@H](O)CNC2CCC(c3ccc(-c4ccccc4)cc3)CC2)ccc1O
InChIInChI=1S/C28H34N2O5S/c1-36(33,34)30-27-17-26(15-16-28(27)32)35-19-25(31)18-29-24-13-11-23(12-14-24)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,15-17,23-25,29-32H,11-14,18-19H2,1H3/t23?,24?,25-/m0/s1
InChIKeyYWUPFZHXZIRMMJ-STEQJIOHSA-N
XLogP4.49
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide (CID 10459018) is N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(OC[C@@H](O)CNC2CCC(c3ccc(-c4ccccc4)cc3)CC2)ccc1O.
What is the InChIKey of N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide?
The InChIKey is YWUPFZHXZIRMMJ-STEQJIOHSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-36(33,34)30-27-17-26(15-16-28(27)32)35-19-25(31)18-29-24-13-11-23(12-14-24)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,15-17,23-25,29-32H,11-14,18-19H2,1H3/t23?,24?,25-/m0/s1.
What are the key properties of N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide has a molecular weight of 510.66 g/mol, XLogP of 4.49, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[4-(4-phenylphenyl)cyclohexyl]amino]propoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 10459018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).