3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide

C23H27N3O4S — CID 43009938

IUPAC3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(C(=O)C4CC4)CC3)c2)cc1
InChIInChI=1S/C23H27N3O4S/c1-16-3-8-19(9-4-16)24-31(29,30)20-10-5-17(2)21(15-20)23(28)26-13-11-25(12-14-26)22(27)18-6-7-18/h3-5,8-10,15,18,24H,6-7,11-14H2,1-2H3
InChIKeyCBABCMXYGODCPX-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.80
Rot. Bonds5

About 3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide

3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 43009938) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
PubChem CID43009938
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(C(=O)C4CC4)CC3)c2)cc1
InChIInChI=1S/C23H27N3O4S/c1-16-3-8-19(9-4-16)24-31(29,30)20-10-5-17(2)21(15-20)23(28)26-13-11-25(12-14-26)22(27)18-6-7-18/h3-5,8-10,15,18,24H,6-7,11-14H2,1-2H3
InChIKeyCBABCMXYGODCPX-UHFFFAOYSA-N
XLogP2.80
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42992454
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 55645981
tert-butyl N-[1-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]carbamate
CID 55736685
3-(4-acetylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55347584
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419
3-(4-cyclopentylpiperazine-1-carbonyl)-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 55583889
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741
N-cyclohexyl-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 26534981
N-(4-fluorophenyl)-4-methyl-3-[3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43017866
N-(4-methoxyphenyl)-4-methyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55843878
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693
N,2-dimethyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 51163000

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide (CID 43009938) is 3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(C(=O)C4CC4)CC3)c2)cc1.
What is the InChIKey of 3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is CBABCMXYGODCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16-3-8-19(9-4-16)24-31(29,30)20-10-5-17(2)21(15-20)23(28)26-13-11-25(12-14-26)22(27)18-6-7-18/h3-5,8-10,15,18,24H,6-7,11-14H2,1-2H3.
What are the key properties of 3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide?
3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 441.55 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 43009938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).