benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate

C31H31NO7S — CID 59514371

IUPACbenzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate
SMILESC[C@@H](COCc1ccccc1)Oc1cc(NC(=O)OCc2ccccc2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C31H31NO7S/c1-23(20-36-21-24-9-5-3-6-10-24)38-28-17-26(32-31(33)37-22-25-11-7-4-8-12-25)18-29(19-28)39-27-13-15-30(16-14-27)40(2,34)35/h3-19,23H,20-22H2,1-2H3,(H,32,33)/t23-/m0/s1
InChIKeyPXEVFAFFHQNDKY-QHCPKHFHSA-N
MW561.66 g/mol
LogP6.62
Rot. Bonds12

About benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate

benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate (PubChem CID 59514371) has the molecular formula C31H31NO7S and a molecular weight of 561.66 g/mol. Its IUPAC name is benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate
PubChem CID59514371
Molecular FormulaC31H31NO7S
Molecular Weight561.66 g/mol
Exact Mass561.18
IUPAC Namebenzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate
SMILESC[C@@H](COCc1ccccc1)Oc1cc(NC(=O)OCc2ccccc2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C31H31NO7S/c1-23(20-36-21-24-9-5-3-6-10-24)38-28-17-26(32-31(33)37-22-25-11-7-4-8-12-25)18-29(19-28)39-27-13-15-30(16-14-27)40(2,34)35/h3-19,23H,20-22H2,1-2H3,(H,32,33)/t23-/m0/s1
InChIKeyPXEVFAFFHQNDKY-QHCPKHFHSA-N
XLogP6.62
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-(1-phenylmethoxypropan-2-yloxy)phenyl]-1H-pyrimidin-6-one
CID 67997241
benzyl N-[3-(2-hydroxypropoxymethyl)-5-(phenylmethoxycarbonylamino)phenyl]carbamate
CID 101435909
benzyl N-(3-tert-butyl-5-methylsulfonylphenyl)carbamate
CID 129277185
2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate
CID 76565047
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 59514368
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59514361
(2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
CID 143151989
benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate
CID 101435911
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate
CID 16740054
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate?
The IUPAC name of benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate (CID 59514371) is benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate is C[C@@H](COCc1ccccc1)Oc1cc(NC(=O)OCc2ccccc2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate?
The InChIKey is PXEVFAFFHQNDKY-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H31NO7S/c1-23(20-36-21-24-9-5-3-6-10-24)38-28-17-26(32-31(33)37-22-25-11-7-4-8-12-25)18-29(19-28)39-27-13-15-30(16-14-27)40(2,34)35/h3-19,23H,20-22H2,1-2H3,(H,32,33)/t23-/m0/s1.
What are the key properties of benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate?
benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate has a molecular weight of 561.66 g/mol, XLogP of 6.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-methylsulfonylphenoxy)-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyphenyl]carbamate is sourced from PubChem (CID 59514371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).