3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide

C25H34N4O3S — CID 2440433

IUPAC3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)CC2)c1C
InChIInChI=1S/C25H34N4O3S/c1-19-8-7-9-23(20(19)2)28-14-16-29(17-15-28)25(30)22-18-21(33(31,32)26(3)4)10-11-24(22)27-12-5-6-13-27/h7-11,18H,5-6,12-17H2,1-4H3
InChIKeyVRSJAHQGJHDACS-UHFFFAOYSA-N
MW470.64 g/mol
LogP3.12
Rot. Bonds5

About 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide

3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 2440433) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID2440433
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)CC2)c1C
InChIInChI=1S/C25H34N4O3S/c1-19-8-7-9-23(20(19)2)28-14-16-29(17-15-28)25(30)22-18-21(33(31,32)26(3)4)10-11-24(22)27-12-5-6-13-27/h7-11,18H,5-6,12-17H2,1-4H3
InChIKeyVRSJAHQGJHDACS-UHFFFAOYSA-N
XLogP3.12
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-{4-[({1-[(2S)-pyrrolidin-2-ylcarbonyl]piperidin-4-yl}amino)sulfonyl]-1-naphthyl}benzamide
CID 10006907
1H-Benzo[cd]indol-2-one, 1-ethyl-6-(piperazine-1-sulfonyl)-
CID 741724
N-{2-[3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-N,1,3-trimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide
CID 5307760
3-[(dimethylamino)sulfonyl]-N-{2-[(4-methyl-1-piperidinyl)carbonyl]phenyl}benzamide
CID 992258
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2531485
N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16318701
N-methyl-2-({3-[(4-methylpiperidin-1-yl)sulfonyl]benzoyl}amino)benzamide
CID 3237637
N-methyl-2-{[3-(piperidin-1-ylsulfonyl)benzoyl]amino}benzamide
CID 3276062
N-benzyl-N-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}methanesulfonamide
CID 1233877
N-(4-butylphenyl)-3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl]-4-methylBenzenesulfonamide
CID 5201899
2-methyl-N-[4-({[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]-amino}sulfonyl)-1-naphthyl]benzamide
CID 9984180
N-{4-[1-(2-amino-acetyl)-piperidin-4-ylsulfamoyl]-naphthalen-1-yl}-2-methyl-benzamide
CID 10254576

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide (CID 2440433) is 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide is Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is VRSJAHQGJHDACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-19-8-7-9-23(20(19)2)28-14-16-29(17-15-28)25(30)22-18-21(33(31,32)26(3)4)10-11-24(22)27-12-5-6-13-27/h7-11,18H,5-6,12-17H2,1-4H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide has a molecular weight of 470.64 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 2440433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).