N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide

C27H27N3O7S — CID 67974602

IUPACN-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide
SMILESCOC1O[C@H](CNS(=O)(=O)c2ccccc2C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H27N3O7S/c1-36-27-23(30-26(33)19-12-7-11-18(14-19)17-8-3-2-4-9-17)25(32)24(31)21(37-27)16-29-38(34,35)22-13-6-5-10-20(22)15-28/h2-14,21,23-25,27,29,31-32H,16H2,1H3,(H,30,33)/t21-,23-,24-,25-,27?/m1/s1
InChIKeyGKXQFWCTZWFIIW-LPIJIDLKSA-N
MW537.59 g/mol
LogP1.40
Rot. Bonds8

About N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide

N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide (PubChem CID 67974602) has the molecular formula C27H27N3O7S and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide
PubChem CID67974602
Molecular FormulaC27H27N3O7S
Molecular Weight537.59 g/mol
Exact Mass537.16
IUPAC NameN-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide
SMILESCOC1O[C@H](CNS(=O)(=O)c2ccccc2C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H27N3O7S/c1-36-27-23(30-26(33)19-12-7-11-18(14-19)17-8-3-2-4-9-17)25(32)24(31)21(37-27)16-29-38(34,35)22-13-6-5-10-20(22)15-28/h2-14,21,23-25,27,29,31-32H,16H2,1H3,(H,30,33)/t21-,23-,24-,25-,27?/m1/s1
InChIKeyGKXQFWCTZWFIIW-LPIJIDLKSA-N
XLogP1.40
TPSA157.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide?
The IUPAC name of N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide (CID 67974602) is N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide is COC1O[C@H](CNS(=O)(=O)c2ccccc2C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide?
The InChIKey is GKXQFWCTZWFIIW-LPIJIDLKSA-N. The full InChI is InChI=1S/C27H27N3O7S/c1-36-27-23(30-26(33)19-12-7-11-18(14-19)17-8-3-2-4-9-17)25(32)24(31)21(37-27)16-29-38(34,35)22-13-6-5-10-20(22)15-28/h2-14,21,23-25,27,29,31-32H,16H2,1H3,(H,30,33)/t21-,23-,24-,25-,27?/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide?
N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide has a molecular weight of 537.59 g/mol, XLogP of 1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide is sourced from PubChem (CID 67974602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).