6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid

C16H21Cl2NO6S2 — CID 171353945

IUPAC6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid
SMILESO=C(O)CCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO6S2/c17-12-6-5-11(8-13(12)18)27(24,25)15-10-26(22,23)9-14(15)19-7-3-1-2-4-16(20)21/h5-6,8,14-15,19H,1-4,7,9-10H2,(H,20,21)/t14-,15-/m0/s1
InChIKeySMRUDFQSOICZHS-GJZGRUSLSA-N
MW458.39 g/mol
LogP2.17
Rot. Bonds9

About 6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid

6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid (PubChem CID 171353945) has the molecular formula C16H21Cl2NO6S2 and a molecular weight of 458.39 g/mol. Its IUPAC name is 6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid
PubChem CID171353945
Molecular FormulaC16H21Cl2NO6S2
Molecular Weight458.39 g/mol
Exact Mass457.02
IUPAC Name6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid
SMILESO=C(O)CCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO6S2/c17-12-6-5-11(8-13(12)18)27(24,25)15-10-26(22,23)9-14(15)19-7-3-1-2-4-16(20)21/h5-6,8,14-15,19H,1-4,7,9-10H2,(H,20,21)/t14-,15-/m0/s1
InChIKeySMRUDFQSOICZHS-GJZGRUSLSA-N
XLogP2.17
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid?
The IUPAC name of 6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid (CID 171353945) is 6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid?
The canonical SMILES for 6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid is O=C(O)CCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid?
The InChIKey is SMRUDFQSOICZHS-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21Cl2NO6S2/c17-12-6-5-11(8-13(12)18)27(24,25)15-10-26(22,23)9-14(15)19-7-3-1-2-4-16(20)21/h5-6,8,14-15,19H,1-4,7,9-10H2,(H,20,21)/t14-,15-/m0/s1.
What are the key properties of 6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid?
6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid has a molecular weight of 458.39 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]hexanoic acid is sourced from PubChem (CID 171353945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).