(2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol

C12H23Cl2NO7S — CID 56966375

IUPAC(2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CS(=O)(=O)CCC(C)(C)N(Cl)Cl)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23Cl2NO7S/c1-12(2,15(13)14)4-5-23(19,20)6-7-8(16)9(17)10(18)11(21-3)22-7/h7-11,16-18H,4-6H2,1-3H3/t7-,8-,9+,10-,11+/m1/s1
InChIKeyVVEBJJFCVTUFKQ-NZFPMDFQSA-N
MW396.29 g/mol
LogP-0.37
Rot. Bonds7

About (2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol

(2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 56966375) has the molecular formula C12H23Cl2NO7S and a molecular weight of 396.29 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol
PubChem CID56966375
Molecular FormulaC12H23Cl2NO7S
Molecular Weight396.29 g/mol
Exact Mass395.06
IUPAC Name(2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CS(=O)(=O)CCC(C)(C)N(Cl)Cl)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23Cl2NO7S/c1-12(2,15(13)14)4-5-23(19,20)6-7-8(16)9(17)10(18)11(21-3)22-7/h7-11,16-18H,4-6H2,1-3H3/t7-,8-,9+,10-,11+/m1/s1
InChIKeyVVEBJJFCVTUFKQ-NZFPMDFQSA-N
XLogP-0.37
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol (CID 56966375) is (2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol is CO[C@H]1O[C@H](CS(=O)(=O)CCC(C)(C)N(Cl)Cl)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is VVEBJJFCVTUFKQ-NZFPMDFQSA-N. The full InChI is InChI=1S/C12H23Cl2NO7S/c1-12(2,15(13)14)4-5-23(19,20)6-7-8(16)9(17)10(18)11(21-3)22-7/h7-11,16-18H,4-6H2,1-3H3/t7-,8-,9+,10-,11+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol?
(2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 396.29 g/mol, XLogP of -0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-2-[[3-(dichloroamino)-3-methylbutyl]sulfonylmethyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 56966375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).