benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate

C18H21NO6S — CID 171856199

IUPACbenzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
SMILESCS(=O)(=O)c1ccccc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO6S/c1-26(23,24)16-10-6-5-9-14(16)17(21)15(20)11-19-18(22)25-12-13-7-3-2-4-8-13/h2-10,15,17,20-21H,11-12H2,1H3,(H,19,22)
InChIKeyTZADCUGUNNOPJI-UHFFFAOYSA-N
MW379.43 g/mol
LogP1.41
Rot. Bonds7

About benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate

benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate (PubChem CID 171856199) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
PubChem CID171856199
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Namebenzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
SMILESCS(=O)(=O)c1ccccc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO6S/c1-26(23,24)16-10-6-5-9-14(16)17(21)15(20)11-19-18(22)25-12-13-7-3-2-4-8-13/h2-10,15,17,20-21H,11-12H2,1H3,(H,19,22)
InChIKeyTZADCUGUNNOPJI-UHFFFAOYSA-N
XLogP1.41
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
CID 171888702
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate
CID 171856879
benzyl N-[3-(5-amino-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856050
methyl 2-[2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenoxy]acetate
CID 171857210
benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855844
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523
[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate (CID 171856199) is benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate is CS(=O)(=O)c1ccccc1C(O)C(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate?
The InChIKey is TZADCUGUNNOPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-26(23,24)16-10-6-5-9-14(16)17(21)15(20)11-19-18(22)25-12-13-7-3-2-4-8-13/h2-10,15,17,20-21H,11-12H2,1H3,(H,19,22).
What are the key properties of benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate has a molecular weight of 379.43 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate is sourced from PubChem (CID 171856199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).