N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate

C14H17ClN3O4S- — CID 53443172

IUPACN-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate
SMILESCN(Cc1ccc(-c2noc(C(C)(C)CCl)n2)cc1)S(=O)(=O)[O-]
InChIInChI=1S/C14H18ClN3O4S/c1-14(2,9-15)13-16-12(17-22-13)11-6-4-10(5-7-11)8-18(3)23(19,20)21/h4-7H,8-9H2,1-3H3,(H,19,20,21)/p-1
InChIKeyRSCCRHJKFHOEQB-UHFFFAOYSA-M
MW358.83 g/mol
LogP2.14
Rot. Bonds6

About N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate

N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate (PubChem CID 53443172) has the molecular formula C14H17ClN3O4S- and a molecular weight of 358.83 g/mol. Its IUPAC name is N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate.

Molecular Properties

Compound NameN-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate
PubChem CID53443172
Molecular FormulaC14H17ClN3O4S-
Molecular Weight358.83 g/mol
Exact Mass358.06
IUPAC NameN-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate
SMILESCN(Cc1ccc(-c2noc(C(C)(C)CCl)n2)cc1)S(=O)(=O)[O-]
InChIInChI=1S/C14H18ClN3O4S/c1-14(2,9-15)13-16-12(17-22-13)11-6-4-10(5-7-11)8-18(3)23(19,20)21/h4-7H,8-9H2,1-3H3,(H,19,20,21)/p-1
InChIKeyRSCCRHJKFHOEQB-UHFFFAOYSA-M
XLogP2.14
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate with MolForge

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Related Compounds

N-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]methanesulfonamide
CID 147615340
2-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
CID 119947609
N-ethyl-2-oxo-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 137366881
3,3,3-trifluoro-N-propan-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768642
(4-chlorophenyl)-methyl-oxo-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
CID 155269165
4-chloro-N-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
CID 155193001
N-cyclopropyl-2,2-dimethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768332
N,N-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxamide
CID 137412737
N,3-dimethyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]oxetane-3-carboxamide
CID 155768958
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 25219299
1-methoxy-3-methyl-3-(2,2,2-trifluoroethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521200
N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclobutanecarboxamide
CID 155768651

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate?
The IUPAC name of N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate (CID 53443172) is N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate.
What is the SMILES notation for N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate?
The canonical SMILES for N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate is CN(Cc1ccc(-c2noc(C(C)(C)CCl)n2)cc1)S(=O)(=O)[O-].
What is the InChIKey of N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate?
The InChIKey is RSCCRHJKFHOEQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18ClN3O4S/c1-14(2,9-15)13-16-12(17-22-13)11-6-4-10(5-7-11)8-18(3)23(19,20)21/h4-7H,8-9H2,1-3H3,(H,19,20,21)/p-1.
What are the key properties of N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate?
N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate has a molecular weight of 358.83 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(1-chloro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-methylsulfamate is sourced from PubChem (CID 53443172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).