[(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate

C12H16BrNO5S — CID 175669145

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate
SMILESCC(C)(C)OC(=O)NOS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO5S/c1-12(2,3)18-11(15)14-19-20(16,17)8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyYBVVCECFHQVWKB-UHFFFAOYSA-N
MW366.23 g/mol
LogP2.74
Rot. Bonds4

About [(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate

[(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate (PubChem CID 175669145) has the molecular formula C12H16BrNO5S and a molecular weight of 366.23 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate
PubChem CID175669145
Molecular FormulaC12H16BrNO5S
Molecular Weight366.23 g/mol
Exact Mass364.99
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate
SMILESCC(C)(C)OC(=O)NOS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO5S/c1-12(2,3)18-11(15)14-19-20(16,17)8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyYBVVCECFHQVWKB-UHFFFAOYSA-N
XLogP2.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate
CID 102729699
tert-butyl N-[(4-methylphenyl)methylsulfonyl]carbamate
CID 159326280
(3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009880
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
[(2-methylpropan-2-yl)oxycarbonylamino] 2-cyclopropylethanesulfonate
CID 175126419
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137
tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate
CID 59806288
tert-butyl N-[3-[(4-bromophenyl)methyl]cyclobutyl]carbamate
CID 167738140
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166060836
tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate
CID 164863853
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate (CID 175669145) is [(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate is CC(C)(C)OC(=O)NOS(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate?
The InChIKey is YBVVCECFHQVWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5S/c1-12(2,3)18-11(15)14-19-20(16,17)8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate?
[(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate has a molecular weight of 366.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] (4-bromophenyl)methanesulfonate is sourced from PubChem (CID 175669145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).