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

C25H25ClN2O7S — CID 127052626

IUPACN-[(3R,4R,5S,6R)-6-[[(2-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide
SMILESO=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2ccccc2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H25ClN2O7S/c26-18-11-4-5-12-20(18)36(33,34)27-14-19-22(29)23(30)21(25(32)35-19)28-24(31)17-10-6-9-16(13-17)15-7-2-1-3-8-15/h1-13,19,21-23,25,27,29-30,32H,14H2,(H,28,31)/t19-,21-,22-,23-,25?/m1/s1
InChIKeyIHJLHPKDAHRLLB-XVBLYABRSA-N
MW533.00 g/mol
LogP1.52
Rot. Bonds7

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

N-[(3R,4R,5S,6R)-6-[[(2-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide (PubChem CID 127052626) has the molecular formula C25H25ClN2O7S and a molecular weight of 533.00 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-6-[[(2-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-6-[[(2-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide
PubChem CID127052626
Molecular FormulaC25H25ClN2O7S
Molecular Weight533.00 g/mol
Exact Mass532.11
IUPAC NameN-[(3R,4R,5S,6R)-6-[[(2-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide
SMILESO=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2ccccc2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H25ClN2O7S/c26-18-11-4-5-12-20(18)36(33,34)27-14-19-22(29)23(30)21(25(32)35-19)28-24(31)17-10-6-9-16(13-17)15-7-2-1-3-8-15/h1-13,19,21-23,25,27,29-30,32H,14H2,(H,28,31)/t19-,21-,22-,23-,25?/m1/s1
InChIKeyIHJLHPKDAHRLLB-XVBLYABRSA-N
XLogP1.52
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R,4R,5S,6R)-6-(benzenesulfonamidomethyl)-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide
CID 57411333
3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid
CID 57411452
N-[(3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide
CID 127051362
N-[(3R,4R,5S,6R)-6-[[(3-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide
CID 127052627
N-[(3R,4R,5S,6R)-6-[[(2,3-dichlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide
CID 127052916
N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
CID 53382738
N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]ethyl]-3,5-dichlorobenzamide
CID 53382742
N-[[(3S,4R,5R)-5-[[(2-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118648781
N-[(2S,3R,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide
CID 54639925
N-[2-[(2R,5S,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]ethyl]-3,5-dichlorobenzamide
CID 54640879
N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54643175
N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
CID 54643542

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-6-[[(2-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide?
The IUPAC name of N-[(3R,4R,5S,6R)-6-[[(2-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide (CID 127052626) is N-[(3R,4R,5S,6R)-6-[[(2-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-6-[[(2-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-6-[[(2-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide is O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2ccccc2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[(3R,4R,5S,6R)-6-[[(2-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide?
The InChIKey is IHJLHPKDAHRLLB-XVBLYABRSA-N. The full InChI is InChI=1S/C25H25ClN2O7S/c26-18-11-4-5-12-20(18)36(33,34)27-14-19-22(29)23(30)21(25(32)35-19)28-24(31)17-10-6-9-16(13-17)15-7-2-1-3-8-15/h1-13,19,21-23,25,27,29-30,32H,14H2,(H,28,31)/t19-,21-,22-,23-,25?/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-6-[[(2-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide?
N-[(3R,4R,5S,6R)-6-[[(2-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide has a molecular weight of 533.00 g/mol, XLogP of 1.52, 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-chlorophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide is sourced from PubChem (CID 127052626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).