2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide

C19H27ClN4O4S — CID 54640150

IUPAC2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide
SMILESCCCc1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)[C@@H](CO)O2)nn1
InChIInChI=1S/C19H27ClN4O4S/c1-2-5-14-12-24(23-21-14)11-10-15-8-9-17(18(13-25)28-15)22-29(26,27)19-7-4-3-6-16(19)20/h3-4,6-7,12,15,17-18,22,25H,2,5,8-11,13H2,1H3/t15-,17+,18-/m1/s1
InChIKeyPYJMYSQFCOCJMQ-BPQIPLTHSA-N
MW442.97 g/mol
LogP2.16
Rot. Bonds9

About 2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide

2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide (PubChem CID 54640150) has the molecular formula C19H27ClN4O4S and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide
PubChem CID54640150
Molecular FormulaC19H27ClN4O4S
Molecular Weight442.97 g/mol
Exact Mass442.14
IUPAC Name2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide
SMILESCCCc1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)[C@@H](CO)O2)nn1
InChIInChI=1S/C19H27ClN4O4S/c1-2-5-14-12-24(23-21-14)11-10-15-8-9-17(18(13-25)28-15)22-29(26,27)19-7-4-3-6-16(19)20/h3-4,6-7,12,15,17-18,22,25H,2,5,8-11,13H2,1H3/t15-,17+,18-/m1/s1
InChIKeyPYJMYSQFCOCJMQ-BPQIPLTHSA-N
XLogP2.16
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide
CID 54638332
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645259
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54645262
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]cyclohexanecarboxamide
CID 54640799
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]oxane-4-carboxamide
CID 54643857
2-fluoro-N-[(2R,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54643784
N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54645017
N-[(2R,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54645014
N-[(2R,3R,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54645020
4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54643922
4-chloro-N-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54643924
4-chloro-N-[(2S,3R,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54639397

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide (CID 54640150) is 2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide is CCCc1cn(CC[C@H]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)[C@@H](CO)O2)nn1.
What is the InChIKey of 2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide?
The InChIKey is PYJMYSQFCOCJMQ-BPQIPLTHSA-N. The full InChI is InChI=1S/C19H27ClN4O4S/c1-2-5-14-12-24(23-21-14)11-10-15-8-9-17(18(13-25)28-15)22-29(26,27)19-7-4-3-6-16(19)20/h3-4,6-7,12,15,17-18,22,25H,2,5,8-11,13H2,1H3/t15-,17+,18-/m1/s1.
What are the key properties of 2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide?
2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide has a molecular weight of 442.97 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 54640150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).