4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide

C12H14ClN3O4S — CID 106423534

IUPAC4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
SMILESCc1noc(CCNS(=O)(=O)c2ccc(Cl)c(CO)c2)n1
InChIInChI=1S/C12H14ClN3O4S/c1-8-15-12(20-16-8)4-5-14-21(18,19)10-2-3-11(13)9(6-10)7-17/h2-3,6,14,17H,4-5,7H2,1H3
InChIKeyGXQQCXITSFHQGM-UHFFFAOYSA-N
MW331.78 g/mol
LogP1.04
Rot. Bonds6

About 4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide

4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 106423534) has the molecular formula C12H14ClN3O4S and a molecular weight of 331.78 g/mol. Its IUPAC name is 4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
PubChem CID106423534
Molecular FormulaC12H14ClN3O4S
Molecular Weight331.78 g/mol
Exact Mass331.04
IUPAC Name4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
SMILESCc1noc(CCNS(=O)(=O)c2ccc(Cl)c(CO)c2)n1
InChIInChI=1S/C12H14ClN3O4S/c1-8-15-12(20-16-8)4-5-14-21(18,19)10-2-3-11(13)9(6-10)7-17/h2-3,6,14,17H,4-5,7H2,1H3
InChIKeyGXQQCXITSFHQGM-UHFFFAOYSA-N
XLogP1.04
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-hydroxy-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106413793
3-amino-5-chloro-4-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106413778
2,4,6-trichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 47087293
4-(methylaminomethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106419948
2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61014864
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-6-oxo-1H-pyridine-3-sulfonamide
CID 106421967
2-bromo-5-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]furan-3-sulfonamide
CID 106423526
3-amino-5-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106413692
2-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106423536
N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103845009
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide
CID 17101564
4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide (CID 106423534) is 4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide is Cc1noc(CCNS(=O)(=O)c2ccc(Cl)c(CO)c2)n1.
What is the InChIKey of 4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is GXQQCXITSFHQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4S/c1-8-15-12(20-16-8)4-5-14-21(18,19)10-2-3-11(13)9(6-10)7-17/h2-3,6,14,17H,4-5,7H2,1H3.
What are the key properties of 4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide?
4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 331.78 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106423534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).