tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate

C17H25NO4S — CID 15548420

IUPACtert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
SMILESC=C(C)CCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25NO4S/c1-13(2)11-12-18(16(19)22-17(4,5)6)23(20,21)15-9-7-14(3)8-10-15/h7-10H,1,11-12H2,2-6H3
InChIKeySHCYVHDGMKSNML-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.89
Rot. Bonds5

About tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate

tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 15548420) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID15548420
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nametert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
SMILESC=C(C)CCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25NO4S/c1-13(2)11-12-18(16(19)22-17(4,5)6)23(20,21)15-9-7-14(3)8-10-15/h7-10H,1,11-12H2,2-6H3
InChIKeySHCYVHDGMKSNML-UHFFFAOYSA-N
XLogP3.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 101071338
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate
CID 101106526
tert-butyl N-[4-(hydroxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10714880
tert-butyl N-[(E,3Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)hex-5-enyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 11330537
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10551649
tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
CID 10358605
tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58833271
tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10767988

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate (CID 15548420) is tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate is C=C(C)CCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is SHCYVHDGMKSNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-13(2)11-12-18(16(19)22-17(4,5)6)23(20,21)15-9-7-14(3)8-10-15/h7-10H,1,11-12H2,2-6H3.
What are the key properties of tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate?
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 339.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 15548420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).