3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide

C14H17ClN2O3S — CID 71781617

IUPAC3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCC(O)c1cccn1C
InChIInChI=1S/C14H17ClN2O3S/c1-10-11(15)5-3-7-14(10)21(19,20)16-9-13(18)12-6-4-8-17(12)2/h3-8,13,16,18H,9H2,1-2H3
InChIKeyJFIVBDZCLQKPBH-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.00
Rot. Bonds5

About 3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide

3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide (PubChem CID 71781617) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide
PubChem CID71781617
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCC(O)c1cccn1C
InChIInChI=1S/C14H17ClN2O3S/c1-10-11(15)5-3-7-14(10)21(19,20)16-9-13(18)12-6-4-8-17(12)2/h3-8,13,16,18H,9H2,1-2H3
InChIKeyJFIVBDZCLQKPBH-UHFFFAOYSA-N
XLogP2.00
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide (CID 71781617) is 3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)NCC(O)c1cccn1C.
What is the InChIKey of 3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is JFIVBDZCLQKPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-10-11(15)5-3-7-14(10)21(19,20)16-9-13(18)12-6-4-8-17(12)2/h3-8,13,16,18H,9H2,1-2H3.
What are the key properties of 3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide?
3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 328.82 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 71781617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).