N-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide

C42H46N2O5S — CID 11672031

IUPACN-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(OC[C@@H](O)CN(Cc2ccccc2)C2CCC(c3ccc(-c4ccccc4)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C42H46N2O5S/c1-50(46,47)43-41-27-40(25-26-42(41)49-30-33-13-7-3-8-14-33)48-31-39(45)29-44(28-32-11-5-2-6-12-32)38-23-21-37(22-24-38)36-19-17-35(18-20-36)34-15-9-4-10-16-34/h2-20,25-27,37-39,43,45H,21-24,28-31H2,1H3/t37?,38?,39-/m0/s1
InChIKeyZKLPQSVDCKBQCO-BUWWEWLSSA-N
MW690.91 g/mol
LogP8.27
Rot. Bonds15

About N-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide

N-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide (PubChem CID 11672031) has the molecular formula C42H46N2O5S and a molecular weight of 690.91 g/mol. Its IUPAC name is N-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
PubChem CID11672031
Molecular FormulaC42H46N2O5S
Molecular Weight690.91 g/mol
Exact Mass690.31
IUPAC NameN-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(OC[C@@H](O)CN(Cc2ccccc2)C2CCC(c3ccc(-c4ccccc4)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C42H46N2O5S/c1-50(46,47)43-41-27-40(25-26-42(41)49-30-33-13-7-3-8-14-33)48-31-39(45)29-44(28-32-11-5-2-6-12-32)38-23-21-37(22-24-38)36-19-17-35(18-20-36)34-15-9-4-10-16-34/h2-20,25-27,37-39,43,45H,21-24,28-31H2,1H3/t37?,38?,39-/m0/s1
InChIKeyZKLPQSVDCKBQCO-BUWWEWLSSA-N
XLogP8.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.91
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide (CID 11672031) is N-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(OC[C@@H](O)CN(Cc2ccccc2)C2CCC(c3ccc(-c4ccccc4)cc3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of N-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The InChIKey is ZKLPQSVDCKBQCO-BUWWEWLSSA-N. The full InChI is InChI=1S/C42H46N2O5S/c1-50(46,47)43-41-27-40(25-26-42(41)49-30-33-13-7-3-8-14-33)48-31-39(45)29-44(28-32-11-5-2-6-12-32)38-23-21-37(22-24-38)36-19-17-35(18-20-36)34-15-9-4-10-16-34/h2-20,25-27,37-39,43,45H,21-24,28-31H2,1H3/t37?,38?,39-/m0/s1.
What are the key properties of N-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
N-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide has a molecular weight of 690.91 g/mol, XLogP of 8.27, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-3-[benzyl-[4-(4-phenylphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide is sourced from PubChem (CID 11672031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).