N-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide

C14H14ClNO4S2 — CID 990984

IUPACN-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C14H14ClNO4S2/c1-21(17,18)12-7-8-13(15)14(9-12)22(19,20)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
InChIKeySGDQQBFWWNHURJ-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.22
Rot. Bonds5

About N-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide

N-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide (PubChem CID 990984) has the molecular formula C14H14ClNO4S2 and a molecular weight of 359.86 g/mol. Its IUPAC name is N-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide
PubChem CID990984
Molecular FormulaC14H14ClNO4S2
Molecular Weight359.86 g/mol
Exact Mass359.01
IUPAC NameN-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C14H14ClNO4S2/c1-21(17,18)12-7-8-13(15)14(9-12)22(19,20)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
InChIKeySGDQQBFWWNHURJ-UHFFFAOYSA-N
XLogP2.22
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide (CID 990984) is N-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide?
The InChIKey is SGDQQBFWWNHURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4S2/c1-21(17,18)12-7-8-13(15)14(9-12)22(19,20)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3.
What are the key properties of N-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide?
N-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide has a molecular weight of 359.86 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 990984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).