benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate

C19H23NO6S — CID 171888702

IUPACbenzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
SMILESCS(=O)(=O)c1ccccc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO6S/c1-27(24,25)17-10-6-5-9-15(17)18(22)16(21)11-12-20-19(23)26-13-14-7-3-2-4-8-14/h2-10,16,18,21-22H,11-13H2,1H3,(H,20,23)
InChIKeyCYCAPYRDCWARDH-UHFFFAOYSA-N
MW393.46 g/mol
LogP1.80
Rot. Bonds8

About benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate

benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate (PubChem CID 171888702) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
PubChem CID171888702
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Namebenzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
SMILESCS(=O)(=O)c1ccccc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO6S/c1-27(24,25)17-10-6-5-9-15(17)18(22)16(21)11-12-20-19(23)26-13-14-7-3-2-4-8-14/h2-10,16,18,21-22H,11-13H2,1H3,(H,20,23)
InChIKeyCYCAPYRDCWARDH-UHFFFAOYSA-N
XLogP1.80
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
CID 171856199
benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888220
benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888276
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
CID 171888701
benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889485
benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate
CID 171888716
benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888127
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate
CID 171888280
benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888337
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
CID 171888246

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate (CID 171888702) is benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate is CS(=O)(=O)c1ccccc1C(O)C(O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate?
The InChIKey is CYCAPYRDCWARDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-27(24,25)17-10-6-5-9-15(17)18(22)16(21)11-12-20-19(23)26-13-14-7-3-2-4-8-14/h2-10,16,18,21-22H,11-13H2,1H3,(H,20,23).
What are the key properties of benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate has a molecular weight of 393.46 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate is sourced from PubChem (CID 171888702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).