N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide

C23H31N3O3S — CID 39731562

IUPACN-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
SMILESCc1cccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-18(2)24(4)30(28,29)22-10-6-9-21(16-22)23(27)26-13-11-25(12-14-26)17-20-8-5-7-19(3)15-20/h5-10,15-16,18H,11-14,17H2,1-4H3
InChIKeyYGHHGOBKWFARAE-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.98
Rot. Bonds6

About N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide

N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 39731562) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID39731562
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
SMILESCc1cccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-18(2)24(4)30(28,29)22-10-6-9-21(16-22)23(27)26-13-11-25(12-14-26)17-20-8-5-7-19(3)15-20/h5-10,15-16,18H,11-14,17H2,1-4H3
InChIKeyYGHHGOBKWFARAE-UHFFFAOYSA-N
XLogP2.98
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 27671245
[3-(benzenesulfonylmethyl)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 46492077
3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 35810133
N-(cyclopropylmethyl)-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 37002112
N-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 9152175
[3-(difluoromethoxy)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325271
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
2-(4-benzoylpiperazin-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677865
N-methoxy-N-methyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9226742
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide (CID 39731562) is N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide is Cc1cccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)CC2)c1.
What is the InChIKey of N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is YGHHGOBKWFARAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-18(2)24(4)30(28,29)22-10-6-9-21(16-22)23(27)26-13-11-25(12-14-26)17-20-8-5-7-19(3)15-20/h5-10,15-16,18H,11-14,17H2,1-4H3.
What are the key properties of N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide?
N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 429.59 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 39731562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).