(3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol

C14H17Cl2N3O3 — CID 46875031

IUPAC(3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
SMILESCC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC[C@H](O)[C@@H]1O
InChIInChI=1S/C14H17Cl2N3O3/c1-6(2)17-14-18-9-3-7(15)8(16)4-10(9)19(14)13-12(21)11(20)5-22-13/h3-4,6,11-13,20-21H,5H2,1-2H3,(H,17,18)/t11-,12-,13?/m0/s1
InChIKeySXFPESHSABVKRF-VYAYZGMFSA-N
MW346.21 g/mol
LogP2.41
Rot. Bonds3

About (3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol

(3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol (PubChem CID 46875031) has the molecular formula C14H17Cl2N3O3 and a molecular weight of 346.21 g/mol. Its IUPAC name is (3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
PubChem CID46875031
Molecular FormulaC14H17Cl2N3O3
Molecular Weight346.21 g/mol
Exact Mass345.06
IUPAC Name(3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
SMILESCC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC[C@H](O)[C@@H]1O
InChIInChI=1S/C14H17Cl2N3O3/c1-6(2)17-14-18-9-3-7(15)8(16)4-10(9)19(14)13-12(21)11(20)5-22-13/h3-4,6,11-13,20-21H,5H2,1-2H3,(H,17,18)/t11-,12-,13?/m0/s1
InChIKeySXFPESHSABVKRF-VYAYZGMFSA-N
XLogP2.41
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The IUPAC name of (3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol (CID 46875031) is (3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The canonical SMILES for (3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol is CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The InChIKey is SXFPESHSABVKRF-VYAYZGMFSA-N. The full InChI is InChI=1S/C14H17Cl2N3O3/c1-6(2)17-14-18-9-3-7(15)8(16)4-10(9)19(14)13-12(21)11(20)5-22-13/h3-4,6,11-13,20-21H,5H2,1-2H3,(H,17,18)/t11-,12-,13?/m0/s1.
What are the key properties of (3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
(3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol has a molecular weight of 346.21 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 46875031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).