benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate

C18H20N2O8S — CID 171856879

IUPACbenzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate
SMILESCS(=O)(=O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O8S/c1-29(26,27)13-7-8-14(15(9-13)20(24)25)17(22)16(21)10-19-18(23)28-11-12-5-3-2-4-6-12/h2-9,16-17,21-22H,10-11H2,1H3,(H,19,23)
InChIKeyMQUFROOYCPJRDZ-UHFFFAOYSA-N
MW424.43 g/mol
LogP1.32
Rot. Bonds8

About benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate

benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate (PubChem CID 171856879) has the molecular formula C18H20N2O8S and a molecular weight of 424.43 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate
PubChem CID171856879
Molecular FormulaC18H20N2O8S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Namebenzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate
SMILESCS(=O)(=O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O8S/c1-29(26,27)13-7-8-14(15(9-13)20(24)25)17(22)16(21)10-19-18(23)28-11-12-5-3-2-4-6-12/h2-9,16-17,21-22H,10-11H2,1H3,(H,19,23)
InChIKeyMQUFROOYCPJRDZ-UHFFFAOYSA-N
XLogP1.32
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171857064
benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856558
benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
CID 171856199
benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463474
benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856314
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494973
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171856292
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]carbamate
CID 171856731
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
CID 171856230

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate (CID 171856879) is benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate is CS(=O)(=O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate?
The InChIKey is MQUFROOYCPJRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O8S/c1-29(26,27)13-7-8-14(15(9-13)20(24)25)17(22)16(21)10-19-18(23)28-11-12-5-3-2-4-6-12/h2-9,16-17,21-22H,10-11H2,1H3,(H,19,23).
What are the key properties of benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate has a molecular weight of 424.43 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate is sourced from PubChem (CID 171856879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).