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

C22H27N5O5S — CID 54642092

IUPACN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1
InChIInChI=1S/C22H27N5O5S/c1-31-17-5-4-6-18(13-17)33(29,30)25-20-9-8-16(32-22(20)15-28)10-12-27-14-21(24-26-27)19-7-2-3-11-23-19/h2-7,11,13-14,16,20,22,25,28H,8-10,12,15H2,1H3/t16-,20-,22+/m0/s1
InChIKeyXDNXZLYDNMJGSB-XUEUYAKLSA-N
MW473.56 g/mol
LogP1.63
Rot. Bonds9

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

N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide (PubChem CID 54642092) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
PubChem CID54642092
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1
InChIInChI=1S/C22H27N5O5S/c1-31-17-5-4-6-18(13-17)33(29,30)25-20-9-8-16(32-22(20)15-28)10-12-27-14-21(24-26-27)19-7-2-3-11-23-19/h2-7,11,13-14,16,20,22,25,28H,8-10,12,15H2,1H3/t16-,20-,22+/m0/s1
InChIKeyXDNXZLYDNMJGSB-XUEUYAKLSA-N
XLogP1.63
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
CID 54644308
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
CID 54640399
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54639263
N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54643425
1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54639265
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,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]benzamide
CID 54644668
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,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54644043
4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide
CID 54644015

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide?
The IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide (CID 54642092) is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@@H]2CO)c1.
What is the InChIKey of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide?
The InChIKey is XDNXZLYDNMJGSB-XUEUYAKLSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-31-17-5-4-6-18(13-17)33(29,30)25-20-9-8-16(32-22(20)15-28)10-12-27-14-21(24-26-27)19-7-2-3-11-23-19/h2-7,11,13-14,16,20,22,25,28H,8-10,12,15H2,1H3/t16-,20-,22+/m0/s1.
What are the key properties of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide?
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide has a molecular weight of 473.56 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 54642092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).