(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid

C18H20Br2N2O6S2 — CID 86604364

IUPAC(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
SMILESO=C(O)[C@H](CCCCNS(=O)(=O)c1ccc(Br)cc1)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H20Br2N2O6S2/c19-13-4-8-15(9-5-13)29(25,26)21-12-2-1-3-17(18(23)24)22-30(27,28)16-10-6-14(20)7-11-16/h4-11,17,21-22H,1-3,12H2,(H,23,24)/t17-/m0/s1
InChIKeyMNFIXKOUKUIAKO-KRWDZBQOSA-N
MW584.31 g/mol
LogP3.09
Rot. Bonds11

About (2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid

(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid (PubChem CID 86604364) has the molecular formula C18H20Br2N2O6S2 and a molecular weight of 584.31 g/mol. Its IUPAC name is (2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
PubChem CID86604364
Molecular FormulaC18H20Br2N2O6S2
Molecular Weight584.31 g/mol
Exact Mass581.91
IUPAC Name(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
SMILESO=C(O)[C@H](CCCCNS(=O)(=O)c1ccc(Br)cc1)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H20Br2N2O6S2/c19-13-4-8-15(9-5-13)29(25,26)21-12-2-1-3-17(18(23)24)22-30(27,28)16-10-6-14(20)7-11-16/h4-11,17,21-22H,1-3,12H2,(H,23,24)/t17-/m0/s1
InChIKeyMNFIXKOUKUIAKO-KRWDZBQOSA-N
XLogP3.09
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.31
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid
CID 23288409
(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 135183823
4-bromo-N-[8-[(4-bromophenyl)sulfonylamino]octyl]benzenesulfonamide
CID 3544635
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 10816934
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115
(2S)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935713
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 1242610
6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid
CID 65284826
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid
CID 23288386

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid (CID 86604364) is (2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid is O=C(O)[C@H](CCCCNS(=O)(=O)c1ccc(Br)cc1)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid?
The InChIKey is MNFIXKOUKUIAKO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20Br2N2O6S2/c19-13-4-8-15(9-5-13)29(25,26)21-12-2-1-3-17(18(23)24)22-30(27,28)16-10-6-14(20)7-11-16/h4-11,17,21-22H,1-3,12H2,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid?
(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid has a molecular weight of 584.31 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 86604364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).