(2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid

C14H18BrNO6S — CID 90926104

IUPAC(2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid
SMILESO=C(O)CCCCC[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO6S/c15-10-5-4-6-11(9-10)23(21,22)16-12(14(19)20)7-2-1-3-8-13(17)18/h4-6,9,12,16H,1-3,7-8H2,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyNVWNLDURKFRBLS-LBPRGKRZSA-N
MW408.27 g/mol
LogP2.22
Rot. Bonds10

About (2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid

(2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid (PubChem CID 90926104) has the molecular formula C14H18BrNO6S and a molecular weight of 408.27 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid
PubChem CID90926104
Molecular FormulaC14H18BrNO6S
Molecular Weight408.27 g/mol
Exact Mass407.00
IUPAC Name(2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid
SMILESO=C(O)CCCCC[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO6S/c15-10-5-4-6-11(9-10)23(21,22)16-12(14(19)20)7-2-1-3-8-13(17)18/h4-6,9,12,16H,1-3,7-8H2,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyNVWNLDURKFRBLS-LBPRGKRZSA-N
XLogP2.22
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid
CID 140522092
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828771
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
CID 106605240
2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716
5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683808
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
CID 61144002
(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
CID 86604364
2-[(3-acetylphenyl)sulfonylamino]hexanoic acid
CID 43386720

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid?
The IUPAC name of (2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid (CID 90926104) is (2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid?
The canonical SMILES for (2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid is O=C(O)CCCCC[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid?
The InChIKey is NVWNLDURKFRBLS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18BrNO6S/c15-10-5-4-6-11(9-10)23(21,22)16-12(14(19)20)7-2-1-3-8-13(17)18/h4-6,9,12,16H,1-3,7-8H2,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid?
(2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid has a molecular weight of 408.27 g/mol, XLogP of 2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid is sourced from PubChem (CID 90926104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).