N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide

C22H31N3O4S2 — CID 1168468

IUPACN-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C22H31N3O4S2/c1-5-18(3)23-30(26,27)20-9-11-21(12-10-20)31(28,29)25-15-13-24(14-16-25)22-8-6-7-17(2)19(22)4/h6-12,18,23H,5,13-16H2,1-4H3/t18-/m1/s1
InChIKeyTZPNJWCEJBHWAG-GOSISDBHSA-N
MW465.64 g/mol
LogP2.89
Rot. Bonds7

About N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide

N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 1168468) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
PubChem CID1168468
Molecular FormulaC22H31N3O4S2
Molecular Weight465.64 g/mol
Exact Mass465.18
IUPAC NameN-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C22H31N3O4S2/c1-5-18(3)23-30(26,27)20-9-11-21(12-10-20)31(28,29)25-15-13-24(14-16-25)22-8-6-7-17(2)19(22)4/h6-12,18,23H,5,13-16H2,1-4H3/t18-/m1/s1
InChIKeyTZPNJWCEJBHWAG-GOSISDBHSA-N
XLogP2.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-butan-2-ylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 19682911
1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine
CID 3590123
1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 694818
1-(4-bromophenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 1344730
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716
N-[(2R)-butan-2-yl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1168465
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyridin-2-one
CID 110865706
1-(2,3-dimethylphenyl)-4-(3-methylbutylsulfonyl)piperazine
CID 56549598
1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2114453
1-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 674120
1-(2,4-dichloro-3-methylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 2196606
N-[[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]methyl]ethanamine
CID 71040305

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide (CID 1168468) is N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide is CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is TZPNJWCEJBHWAG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c1-5-18(3)23-30(26,27)20-9-11-21(12-10-20)31(28,29)25-15-13-24(14-16-25)22-8-6-7-17(2)19(22)4/h6-12,18,23H,5,13-16H2,1-4H3/t18-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide?
N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 465.64 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 1168468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).