2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide

C17H17Cl2N3O6S — CID 118706827

IUPAC2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESCOc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C(CO)CO
InChIInChI=1S/C17H17Cl2N3O6S/c1-28-14-6-13-11(20-17(25)22(13)9(7-23)8-24)5-12(14)21-29(26,27)15-4-2-3-10(18)16(15)19/h2-6,9,21,23-24H,7-8H2,1H3,(H,20,25)
InChIKeySLRBDYYHLWNXHF-UHFFFAOYSA-N
MW462.31 g/mol
LogP1.97
Rot. Bonds7

About 2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide

2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 118706827) has the molecular formula C17H17Cl2N3O6S and a molecular weight of 462.31 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID118706827
Molecular FormulaC17H17Cl2N3O6S
Molecular Weight462.31 g/mol
Exact Mass461.02
IUPAC Name2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESCOc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C(CO)CO
InChIInChI=1S/C17H17Cl2N3O6S/c1-28-14-6-13-11(20-17(25)22(13)9(7-23)8-24)5-12(14)21-29(26,27)15-4-2-3-10(18)16(15)19/h2-6,9,21,23-24H,7-8H2,1H3,(H,20,25)
InChIKeySLRBDYYHLWNXHF-UHFFFAOYSA-N
XLogP1.97
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide (CID 118706827) is 2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide is COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C(CO)CO.
What is the InChIKey of 2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is SLRBDYYHLWNXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O6S/c1-28-14-6-13-11(20-17(25)22(13)9(7-23)8-24)5-12(14)21-29(26,27)15-4-2-3-10(18)16(15)19/h2-6,9,21,23-24H,7-8H2,1H3,(H,20,25).
What are the key properties of 2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide?
2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 462.31 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[1-(1,3-dihydroxypropan-2-yl)-6-methoxy-2-oxo-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 118706827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).