N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide

C23H28N4O5S — CID 54644308

IUPACN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccc4)nn3)O[C@@H]2CO)c1
InChIInChI=1S/C23H28N4O5S/c1-31-19-8-5-9-20(14-19)33(29,30)25-21-11-10-18(32-23(21)16-28)12-13-27-15-22(24-26-27)17-6-3-2-4-7-17/h2-9,14-15,18,21,23,25,28H,10-13,16H2,1H3/t18-,21+,23-/m1/s1
InChIKeyXCICFYVKAHQMNG-RZFNWQHOSA-N
MW472.57 g/mol
LogP2.23
Rot. Bonds9

About N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide

N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide (PubChem CID 54644308) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
PubChem CID54644308
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC NameN-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccc4)nn3)O[C@@H]2CO)c1
InChIInChI=1S/C23H28N4O5S/c1-31-19-8-5-9-20(14-19)33(29,30)25-21-11-10-18(32-23(21)16-28)12-13-27-15-22(24-26-27)17-6-3-2-4-7-17/h2-9,14-15,18,21,23,25,28H,10-13,16H2,1H3/t18-,21+,23-/m1/s1
InChIKeyXCICFYVKAHQMNG-RZFNWQHOSA-N
XLogP2.23
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
CID 54640399
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
CID 54642092
N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54644507
N-[(2R,3S,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54644505
N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54644044
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methylbenzenesulfonamide
CID 54642869
N-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54644043
N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54643425
2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]acetamide
CID 54640476
4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide
CID 54644015
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54644052
2-fluoro-N-[(2R,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54643784

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide?
The IUPAC name of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide (CID 54644308) is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(-c4ccccc4)nn3)O[C@@H]2CO)c1.
What is the InChIKey of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide?
The InChIKey is XCICFYVKAHQMNG-RZFNWQHOSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-31-19-8-5-9-20(14-19)33(29,30)25-21-11-10-18(32-23(21)16-28)12-13-27-15-22(24-26-27)17-6-3-2-4-7-17/h2-9,14-15,18,21,23,25,28H,10-13,16H2,1H3/t18-,21+,23-/m1/s1.
What are the key properties of N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide?
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide has a molecular weight of 472.57 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 54644308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).