N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide

C25H24Cl2N2O7S — CID 127052916

IUPACN-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide
SMILESO=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H24Cl2N2O7S/c26-17-10-5-11-19(20(17)27)37(34,35)28-13-18-22(30)23(31)21(25(33)36-18)29-24(32)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-12,18,21-23,25,28,30-31,33H,13H2,(H,29,32)/t18-,21-,22-,23-,25?/m1/s1
InChIKeyIXEYHLHOLROZNK-BVGQCQFASA-N
MW567.45 g/mol
LogP2.18
Rot. Bonds7

About N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide

N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide (PubChem CID 127052916) has the molecular formula C25H24Cl2N2O7S and a molecular weight of 567.45 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide
PubChem CID127052916
Molecular FormulaC25H24Cl2N2O7S
Molecular Weight567.45 g/mol
Exact Mass566.07
IUPAC NameN-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide
SMILESO=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H24Cl2N2O7S/c26-17-10-5-11-19(20(17)27)37(34,35)28-13-18-22(30)23(31)21(25(33)36-18)29-24(32)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-12,18,21-23,25,28,30-31,33H,13H2,(H,29,32)/t18-,21-,22-,23-,25?/m1/s1
InChIKeyIXEYHLHOLROZNK-BVGQCQFASA-N
XLogP2.18
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.45
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide?
The IUPAC name of N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide (CID 127052916) is N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide is O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide?
The InChIKey is IXEYHLHOLROZNK-BVGQCQFASA-N. The full InChI is InChI=1S/C25H24Cl2N2O7S/c26-17-10-5-11-19(20(17)27)37(34,35)28-13-18-22(30)23(31)21(25(33)36-18)29-24(32)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-12,18,21-23,25,28,30-31,33H,13H2,(H,29,32)/t18-,21-,22-,23-,25?/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide?
N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide has a molecular weight of 567.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide is sourced from PubChem (CID 127052916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).