N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide

C28H34N2O5S — CID 11386674

IUPACN-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(OC[C@@H](O)CNCC2CCCc3ccccc32)ccc1OCc1ccccc1
InChIInChI=1S/C28H34N2O5S/c1-36(32,33)30-27-16-25(14-15-28(27)35-19-21-8-3-2-4-9-21)34-20-24(31)18-29-17-23-12-7-11-22-10-5-6-13-26(22)23/h2-6,8-10,13-16,23-24,29-31H,7,11-12,17-20H2,1H3/t23?,24-/m0/s1
InChIKeyVQBJANVWYWENOZ-CGAIIQECSA-N
MW510.66 g/mol
LogP4.09
Rot. Bonds12

About N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide

N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide (PubChem CID 11386674) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide
PubChem CID11386674
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC NameN-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(OC[C@@H](O)CNCC2CCCc3ccccc32)ccc1OCc1ccccc1
InChIInChI=1S/C28H34N2O5S/c1-36(32,33)30-27-16-25(14-15-28(27)35-19-21-8-3-2-4-9-21)34-20-24(31)18-29-17-23-12-7-11-22-10-5-6-13-26(22)23/h2-6,8-10,13-16,23-24,29-31H,7,11-12,17-20H2,1H3/t23?,24-/m0/s1
InChIKeyVQBJANVWYWENOZ-CGAIIQECSA-N
XLogP4.09
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 66648411
4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid
CID 11444477
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 69198025
N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 11227928
[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 67683595
N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide
CID 57220652
N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide
CID 67702293
[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate
CID 87802355
3-(methanesulfonamido)-4-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)benzamide
CID 134044129
N-(5-formyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 82096959
2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 11363638

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide (CID 11386674) is N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(OC[C@@H](O)CNCC2CCCc3ccccc32)ccc1OCc1ccccc1.
What is the InChIKey of N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The InChIKey is VQBJANVWYWENOZ-CGAIIQECSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-36(32,33)30-27-16-25(14-15-28(27)35-19-21-8-3-2-4-9-21)34-20-24(31)18-29-17-23-12-7-11-22-10-5-6-13-26(22)23/h2-6,8-10,13-16,23-24,29-31H,7,11-12,17-20H2,1H3/t23?,24-/m0/s1.
What are the key properties of N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide has a molecular weight of 510.66 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)propoxy]-2-phenylmethoxyphenyl]methanesulfonamide is sourced from PubChem (CID 11386674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).