2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide

C20H24Cl2N2O6S2 — CID 54640563

IUPAC2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
SMILESO=S(=O)(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24Cl2N2O6S2/c21-14-5-8-16(9-6-14)31(26,27)23-12-11-15-7-10-18(19(13-25)30-15)24-32(28,29)20-4-2-1-3-17(20)22/h1-6,8-9,15,18-19,23-25H,7,10-13H2/t15-,18+,19-/m0/s1
InChIKeyQAKAPBFRRSNHFG-IPELMVKDSA-N
MW523.46 g/mol
LogP2.55
Rot. Bonds9

About 2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide

2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide (PubChem CID 54640563) has the molecular formula C20H24Cl2N2O6S2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
PubChem CID54640563
Molecular FormulaC20H24Cl2N2O6S2
Molecular Weight523.46 g/mol
Exact Mass522.05
IUPAC Name2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
SMILESO=S(=O)(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24Cl2N2O6S2/c21-14-5-8-16(9-6-14)31(26,27)23-12-11-15-7-10-18(19(13-25)30-15)24-32(28,29)20-4-2-1-3-17(20)22/h1-6,8-9,15,18-19,23-25H,7,10-13H2/t15-,18+,19-/m0/s1
InChIKeyQAKAPBFRRSNHFG-IPELMVKDSA-N
XLogP2.55
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide (CID 54640563) is 2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide is O=S(=O)(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@H](CO)O1)c1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide?
The InChIKey is QAKAPBFRRSNHFG-IPELMVKDSA-N. The full InChI is InChI=1S/C20H24Cl2N2O6S2/c21-14-5-8-16(9-6-14)31(26,27)23-12-11-15-7-10-18(19(13-25)30-15)24-32(28,29)20-4-2-1-3-17(20)22/h1-6,8-9,15,18-19,23-25H,7,10-13H2/t15-,18+,19-/m0/s1.
What are the key properties of 2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide?
2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide has a molecular weight of 523.46 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 54640563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).