tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate

C21H26BrNO4S — CID 70212133

IUPACtert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26BrNO4S/c1-14(2)19(20(24)27-21(3,4)5)23-28(25,26)18-12-8-16(9-13-18)15-6-10-17(22)11-7-15/h6-14,19,23H,1-5H3
InChIKeyWIZHTLZRNBDNDS-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.76
Rot. Bonds6

About tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate

tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 70212133) has the molecular formula C21H26BrNO4S and a molecular weight of 468.41 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
PubChem CID70212133
Molecular FormulaC21H26BrNO4S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Nametert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26BrNO4S/c1-14(2)19(20(24)27-21(3,4)5)23-28(25,26)18-12-8-16(9-13-18)15-6-10-17(22)11-7-15/h6-14,19,23H,1-5H3
InChIKeyWIZHTLZRNBDNDS-UHFFFAOYSA-N
XLogP4.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate 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

tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 10767122
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 59460580
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate
CID 67110179
2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 51969937
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
CID 67110207
2-[[2-bromo-4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 70184700
tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 67110442

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate (CID 70212133) is tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate is CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate?
The InChIKey is WIZHTLZRNBDNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4S/c1-14(2)19(20(24)27-21(3,4)5)23-28(25,26)18-12-8-16(9-13-18)15-6-10-17(22)11-7-15/h6-14,19,23H,1-5H3.
What are the key properties of tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate?
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 468.41 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 70212133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).