[1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate

C17H25N3O6S — CID 178113789

IUPAC[1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate
SMILESCc1cc([N+](=O)[O-])ccc1NS(=O)(=O)CC1(COC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C17H25N3O6S/c1-12-9-13(20(22)23)5-6-14(12)19-27(24,25)11-17(7-8-17)10-26-15(21)18-16(2,3)4/h5-6,9,19H,7-8,10-11H2,1-4H3,(H,18,21)
InChIKeyMEXPUKKJUFNNCE-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.95
Rot. Bonds7

About [1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate

[1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate (PubChem CID 178113789) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is [1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate
PubChem CID178113789
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name[1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate
SMILESCc1cc([N+](=O)[O-])ccc1NS(=O)(=O)CC1(COC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C17H25N3O6S/c1-12-9-13(20(22)23)5-6-14(12)19-27(24,25)11-17(7-8-17)10-26-15(21)18-16(2,3)4/h5-6,9,19H,7-8,10-11H2,1-4H3,(H,18,21)
InChIKeyMEXPUKKJUFNNCE-UHFFFAOYSA-N
XLogP2.95
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
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

4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
CID 43712843
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline
CID 133405868
N-tert-butyl-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406582
1-ethyl-5-methyl-N-(2-methyl-4-nitrophenyl)pyrazole-4-sulfonamide
CID 22774298
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
1-[2-[[1-(methylsulfonylmethyl)cyclopropyl]methylamino]-5-nitrophenyl]ethanone
CID 100760116
[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
CID 98554477
3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 55246953
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
CID 133399860
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944519

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate?
The IUPAC name of [1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate (CID 178113789) is [1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate is Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)CC1(COC(=O)NC(C)(C)C)CC1.
What is the InChIKey of [1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate?
The InChIKey is MEXPUKKJUFNNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-12-9-13(20(22)23)5-6-14(12)19-27(24,25)11-17(7-8-17)10-26-15(21)18-16(2,3)4/h5-6,9,19H,7-8,10-11H2,1-4H3,(H,18,21).
What are the key properties of [1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate?
[1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate has a molecular weight of 399.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methyl-4-nitrophenyl)sulfamoylmethyl]cyclopropyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 178113789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).