tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate

C18H20BrNO4S — CID 67189391

IUPACtert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate
SMILESCc1ccc(N(C(=O)OC(C)(C)C)S(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H20BrNO4S/c1-13-8-10-15(11-9-13)20(17(21)24-18(2,3)4)25(22,23)16-7-5-6-14(19)12-16/h5-12H,1-4H3
InChIKeyLKYANRWPATXOSU-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate

tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate (PubChem CID 67189391) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate
PubChem CID67189391
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Nametert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate
SMILESCc1ccc(N(C(=O)OC(C)(C)C)S(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H20BrNO4S/c1-13-8-10-15(11-9-13)20(17(21)24-18(2,3)4)25(22,23)16-7-5-6-14(19)12-16/h5-12H,1-4H3
InChIKeyLKYANRWPATXOSU-UHFFFAOYSA-N
XLogP4.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(4-methylphenyl)-N-(2-methylphenyl)sulfonylcarbamate
CID 11089738
tert-butyl N-(4-methoxyphenyl)sulfonyl-N-(3-methylphenyl)carbamate
CID 70074555
2-(3-bromophenoxy)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylpropanamide
CID 19219436
tert-butyl N-[S-(3-bromophenyl)-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169124664
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
2-(3-bromophenoxy)-N-(4-methylphenyl)sulfonyl-N-phenylpropanamide
CID 19219434
tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-prop-2-enylphenyl)carbamate
CID 102356550
tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate
CID 3390799
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
N-(benzenesulfonyl)-2-bromo-N-(4-methylphenyl)benzamide
CID 19210740
tert-butyl N-(benzenesulfonyl)-N-[3-[(E)-5-iodopent-1-enyl]phenyl]carbamate
CID 156812612
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate (CID 67189391) is tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate is Cc1ccc(N(C(=O)OC(C)(C)C)S(=O)(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate?
The InChIKey is LKYANRWPATXOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-13-8-10-15(11-9-13)20(17(21)24-18(2,3)4)25(22,23)16-7-5-6-14(19)12-16/h5-12H,1-4H3.
What are the key properties of tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate?
tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate has a molecular weight of 426.33 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromophenyl)sulfonyl-N-(4-methylphenyl)carbamate is sourced from PubChem (CID 67189391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).