benzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate

C19H22BrNO4S — CID 171665865

IUPACbenzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H22BrNO4S/c1-3-14(2)18(19(22)25-13-15-7-5-4-6-8-15)21-26(23,24)17-11-9-16(20)10-12-17/h4-12,14,18,21H,3,13H2,1-2H3/t14-,18-/m0/s1
InChIKeyDDCMXFLPZULECQ-KSSFIOAISA-N
MW440.36 g/mol
LogP3.89
Rot. Bonds8

About benzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate

benzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate (PubChem CID 171665865) has the molecular formula C19H22BrNO4S and a molecular weight of 440.36 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate
PubChem CID171665865
Molecular FormulaC19H22BrNO4S
Molecular Weight440.36 g/mol
Exact Mass439.05
IUPAC Namebenzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H22BrNO4S/c1-3-14(2)18(19(22)25-13-15-7-5-4-6-8-15)21-26(23,24)17-11-9-16(20)10-12-17/h4-12,14,18,21H,3,13H2,1-2H3/t14-,18-/m0/s1
InChIKeyDDCMXFLPZULECQ-KSSFIOAISA-N
XLogP3.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate?
The IUPAC name of benzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate (CID 171665865) is benzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate?
The canonical SMILES for benzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate?
The InChIKey is DDCMXFLPZULECQ-KSSFIOAISA-N. The full InChI is InChI=1S/C19H22BrNO4S/c1-3-14(2)18(19(22)25-13-15-7-5-4-6-8-15)21-26(23,24)17-11-9-16(20)10-12-17/h4-12,14,18,21H,3,13H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate?
benzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate has a molecular weight of 440.36 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoate is sourced from PubChem (CID 171665865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).