tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate

C15H18BrNO4S — CID 67188658

IUPACtert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)S(=O)(=O)c1cccc(C#CCBr)c1
InChIInChI=1S/C15H18BrNO4S/c1-15(2,3)21-14(18)17(4)22(19,20)13-9-5-7-12(11-13)8-6-10-16/h5,7,9,11H,10H2,1-4H3
InChIKeyPSTJEVOKLQWZHO-UHFFFAOYSA-N
MW388.28 g/mol
LogP2.99
Rot. Bonds2

About tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate

tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate (PubChem CID 67188658) has the molecular formula C15H18BrNO4S and a molecular weight of 388.28 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate
PubChem CID67188658
Molecular FormulaC15H18BrNO4S
Molecular Weight388.28 g/mol
Exact Mass387.01
IUPAC Nametert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)S(=O)(=O)c1cccc(C#CCBr)c1
InChIInChI=1S/C15H18BrNO4S/c1-15(2,3)21-14(18)17(4)22(19,20)13-9-5-7-12(11-13)8-6-10-16/h5,7,9,11H,10H2,1-4H3
InChIKeyPSTJEVOKLQWZHO-UHFFFAOYSA-N
XLogP2.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-(4-methylphenyl)carbamic acid
CID 68653893
3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79377246
tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 129205198
N-cyclopropyl-3-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926862
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate
CID 155305013
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 63700705
2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55123589
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-(3-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 123276948
3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide
CID 106917715
3-cyano-N-[(2-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 9317045
tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate
CID 67189391
tert-butyl 2-[(3-fluorophenyl)sulfonyl-methylamino]acetate
CID 4658727

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate (CID 67188658) is tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate is CN(C(=O)OC(C)(C)C)S(=O)(=O)c1cccc(C#CCBr)c1.
What is the InChIKey of tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate?
The InChIKey is PSTJEVOKLQWZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4S/c1-15(2,3)21-14(18)17(4)22(19,20)13-9-5-7-12(11-13)8-6-10-16/h5,7,9,11H,10H2,1-4H3.
What are the key properties of tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate?
tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate has a molecular weight of 388.28 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromoprop-1-ynyl)phenyl]sulfonyl-N-methylcarbamate is sourced from PubChem (CID 67188658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).