N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide

C21H28ClN3O4S2 — CID 20971279

IUPACN-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)Cc2ccccc2Cl)cc1C
InChIInChI=1S/C21H28ClN3O4S2/c1-17-7-8-20(15-18(17)2)31(28,29)25(16-19-5-3-4-6-21(19)22)13-14-30(26,27)24-11-9-23-10-12-24/h3-8,15,23H,9-14,16H2,1-2H3
InChIKeyKPZSUWHLLQOVFK-UHFFFAOYSA-N
MW486.06 g/mol
LogP2.38
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide

N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (PubChem CID 20971279) has the molecular formula C21H28ClN3O4S2 and a molecular weight of 486.06 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
PubChem CID20971279
Molecular FormulaC21H28ClN3O4S2
Molecular Weight486.06 g/mol
Exact Mass485.12
IUPAC NameN-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)Cc2ccccc2Cl)cc1C
InChIInChI=1S/C21H28ClN3O4S2/c1-17-7-8-20(15-18(17)2)31(28,29)25(16-19-5-3-4-6-21(19)22)13-14-30(26,27)24-11-9-23-10-12-24/h3-8,15,23H,9-14,16H2,1-2H3
InChIKeyKPZSUWHLLQOVFK-UHFFFAOYSA-N
XLogP2.38
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (CID 20971279) is N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)Cc2ccccc2Cl)cc1C.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The InChIKey is KPZSUWHLLQOVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4S2/c1-17-7-8-20(15-18(17)2)31(28,29)25(16-19-5-3-4-6-21(19)22)13-14-30(26,27)24-11-9-23-10-12-24/h3-8,15,23H,9-14,16H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide has a molecular weight of 486.06 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 20971279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).