(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

C19H22BrNO5S — CID 16578703

IUPAC(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(COC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)cc1
InChIInChI=1S/C19H22BrNO5S/c1-13(2)18(21-27(23,24)17-10-6-15(20)7-11-17)19(22)26-12-14-4-8-16(25-3)9-5-14/h4-11,13,18,21H,12H2,1-3H3/t18-/m0/s1
InChIKeyPPRJINRKENHSTO-SFHVURJKSA-N
MW456.36 g/mol
LogP3.50
Rot. Bonds8

About (4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate

(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 16578703) has the molecular formula C19H22BrNO5S and a molecular weight of 456.36 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID16578703
Molecular FormulaC19H22BrNO5S
Molecular Weight456.36 g/mol
Exact Mass455.04
IUPAC Name(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(COC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)cc1
InChIInChI=1S/C19H22BrNO5S/c1-13(2)18(21-27(23,24)17-10-6-15(20)7-11-17)19(22)26-12-14-4-8-16(25-3)9-5-14/h4-11,13,18,21H,12H2,1-3H3/t18-/m0/s1
InChIKeyPPRJINRKENHSTO-SFHVURJKSA-N
XLogP3.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
(4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2377156
(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16565660
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 51969937
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928067
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55939076
2-(4-bromophenyl)sulfonyl-N-[(4-methoxyphenyl)methoxy]propanamide
CID 22943507
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324552
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate (CID 16578703) is (4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is COc1ccc(COC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is PPRJINRKENHSTO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22BrNO5S/c1-13(2)18(21-27(23,24)17-10-6-15(20)7-11-17)19(22)26-12-14-4-8-16(25-3)9-5-14/h4-11,13,18,21H,12H2,1-3H3/t18-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate?
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 456.36 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 16578703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).