N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide

C23H30ClN3O3S — CID 31279901

IUPACN-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O3S/c1-17-8-9-20(31(29,30)25-23(2,3)4)15-21(17)22(28)27-12-10-26(11-13-27)16-18-6-5-7-19(24)14-18/h5-9,14-15,25H,10-13,16H2,1-4H3
InChIKeyPAOCITCMZAZVBW-UHFFFAOYSA-N
MW464.03 g/mol
LogP3.68
Rot. Bonds5

About N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide

N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide (PubChem CID 31279901) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
PubChem CID31279901
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC NameN-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O3S/c1-17-8-9-20(31(29,30)25-23(2,3)4)15-21(17)22(28)27-12-10-26(11-13-27)16-18-6-5-7-19(24)14-18/h5-9,14-15,25H,10-13,16H2,1-4H3
InChIKeyPAOCITCMZAZVBW-UHFFFAOYSA-N
XLogP3.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55474602
(2-chloro-5-methylsulfonylphenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 78788996
ethyl 4-[5-(tert-butylsulfamoyl)-2-methylbenzoyl]piperazine-1-carboxylate
CID 35508539
3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 26535449
5-(tert-butylsulfamoyl)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylbenzamide
CID 55727057
N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8641874
(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226524
N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
CID 55361498
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640078
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide (CID 31279901) is N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
The InChIKey is PAOCITCMZAZVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-17-8-9-20(31(29,30)25-23(2,3)4)15-21(17)22(28)27-12-10-26(11-13-27)16-18-6-5-7-19(24)14-18/h5-9,14-15,25H,10-13,16H2,1-4H3.
What are the key properties of N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide?
N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide has a molecular weight of 464.03 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 31279901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).