benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate

C17H16N2O6S — CID 165125265

IUPACbenzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H16N2O6S/c20-16(25-12-13-6-2-1-3-7-13)17(10-11-17)18-26(23,24)15-9-5-4-8-14(15)19(21)22/h1-9,18H,10-12H2
InChIKeyUPTPRWQDYRDTBY-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.15
Rot. Bonds7

About benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate

benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate (PubChem CID 165125265) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate
PubChem CID165125265
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Namebenzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H16N2O6S/c20-16(25-12-13-6-2-1-3-7-13)17(10-11-17)18-26(23,24)15-9-5-4-8-14(15)19(21)22/h1-9,18H,10-12H2
InChIKeyUPTPRWQDYRDTBY-UHFFFAOYSA-N
XLogP2.15
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 110504585
methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 15981845
1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81164856
N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide
CID 120607134
4-[2-[1-[(2-nitrophenyl)sulfonylamino]cyclopentyl]-2-oxoethyl]adamantane-1-carboxamide
CID 148845023
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
2-nitro-N-phenacylbenzenesulfonamide
CID 12517296
benzyl N-[3-(2-nitrophenyl)prop-2-ynoxy]carbamate
CID 53254343
benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246604
benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 10669747
benzyl 2-(1-nitrocyclopropyl)acetate
CID 121000461
benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120096

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate?
The IUPAC name of benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate (CID 165125265) is benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate is O=C(OCc1ccccc1)C1(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate?
The InChIKey is UPTPRWQDYRDTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c20-16(25-12-13-6-2-1-3-7-13)17(10-11-17)18-26(23,24)15-9-5-4-8-14(15)19(21)22/h1-9,18H,10-12H2.
What are the key properties of benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate?
benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate has a molecular weight of 376.39 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 165125265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).