ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate

C14H19N3O5S — CID 166828436

IUPACethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate
SMILESCCOC(=O)N(C)c1ccc(S(=O)NC2(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5S/c1-4-22-13(18)16(3)11-6-5-10(9-12(11)17(19)20)23(21)15-14(2)7-8-14/h5-6,9,15H,4,7-8H2,1-3H3
InChIKeyUUSVYQFSIPQDAN-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.35
Rot. Bonds6

About ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate

ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate (PubChem CID 166828436) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nameethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate
PubChem CID166828436
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Nameethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate
SMILESCCOC(=O)N(C)c1ccc(S(=O)NC2(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5S/c1-4-22-13(18)16(3)11-6-5-10(9-12(11)17(19)20)23(21)15-14(2)7-8-14/h5-6,9,15H,4,7-8H2,1-3H3
InChIKeyUUSVYQFSIPQDAN-UHFFFAOYSA-N
XLogP2.35
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890
ethyl N-(6-chloro-2-nitro-3-pyridinyl)-N-methylcarbamate
CID 91622931
ethyl (4S)-4-[4-(dimethylamino)-3-nitrophenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7154422
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
N-(2,4-dinitrophenyl)butanehydrazide
CID 132775513
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884
ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate
CID 57361071

Frequently Asked Questions

What is the IUPAC name of ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate?
The IUPAC name of ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate (CID 166828436) is ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate.
What is the SMILES notation for ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate?
The canonical SMILES for ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate is CCOC(=O)N(C)c1ccc(S(=O)NC2(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate?
The InChIKey is UUSVYQFSIPQDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-4-22-13(18)16(3)11-6-5-10(9-12(11)17(19)20)23(21)15-14(2)7-8-14/h5-6,9,15H,4,7-8H2,1-3H3.
What are the key properties of ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate?
ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate has a molecular weight of 341.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-methyl-N-[4-(1-methylcyclopropyl)sulfinamoyl-2-nitrophenyl]carbamate is sourced from PubChem (CID 166828436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).