tert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate

C19H22BrNO4S2 — CID 59692424

IUPACtert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(NS(=O)(=O)c2ccc(Br)s2)CC1(C)c1ccccc1
InChIInChI=1S/C19H22BrNO4S2/c1-17(2,3)25-16(22)19(12-18(19,4)13-8-6-5-7-9-13)21-27(23,24)15-11-10-14(20)26-15/h5-11,21H,12H2,1-4H3/t18?,19-/m1/s1
InChIKeyCFZHFIPWFRUYTJ-MUMRKEEXSA-N
MW472.43 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate

tert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate (PubChem CID 59692424) has the molecular formula C19H22BrNO4S2 and a molecular weight of 472.43 g/mol. Its IUPAC name is tert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate
PubChem CID59692424
Molecular FormulaC19H22BrNO4S2
Molecular Weight472.43 g/mol
Exact Mass471.02
IUPAC Nametert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(NS(=O)(=O)c2ccc(Br)s2)CC1(C)c1ccccc1
InChIInChI=1S/C19H22BrNO4S2/c1-17(2,3)25-16(22)19(12-18(19,4)13-8-6-5-7-9-13)21-27(23,24)15-11-10-14(20)26-15/h5-11,21H,12H2,1-4H3/t18?,19-/m1/s1
InChIKeyCFZHFIPWFRUYTJ-MUMRKEEXSA-N
XLogP4.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate (CID 59692424) is tert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@]1(NS(=O)(=O)c2ccc(Br)s2)CC1(C)c1ccccc1.
What is the InChIKey of tert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate?
The InChIKey is CFZHFIPWFRUYTJ-MUMRKEEXSA-N. The full InChI is InChI=1S/C19H22BrNO4S2/c1-17(2,3)25-16(22)19(12-18(19,4)13-8-6-5-7-9-13)21-27(23,24)15-11-10-14(20)26-15/h5-11,21H,12H2,1-4H3/t18?,19-/m1/s1.
What are the key properties of tert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate?
tert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate has a molecular weight of 472.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[(5-bromothiophen-2-yl)sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 59692424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).