N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide

C23H31N3O3S — CID 8641874

IUPACN-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1ccccc1CN1CCN(C(=O)c2cccc(S(=O)(=O)NC(C)(C)C)c2)CC1
InChIInChI=1S/C23H31N3O3S/c1-18-8-5-6-9-20(18)17-25-12-14-26(15-13-25)22(27)19-10-7-11-21(16-19)30(28,29)24-23(2,3)4/h5-11,16,24H,12-15,17H2,1-4H3
InChIKeyXPMMFOMRHZJFAG-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.03
Rot. Bonds5

About N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide

N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 8641874) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID8641874
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1ccccc1CN1CCN(C(=O)c2cccc(S(=O)(=O)NC(C)(C)C)c2)CC1
InChIInChI=1S/C23H31N3O3S/c1-18-8-5-6-9-20(18)17-25-12-14-26(15-13-25)22(27)19-10-7-11-21(16-19)30(28,29)24-23(2,3)4/h5-11,16,24H,12-15,17H2,1-4H3
InChIKeyXPMMFOMRHZJFAG-UHFFFAOYSA-N
XLogP3.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide 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

N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 34743760
N-tert-butyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 109064276
N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063280
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 34744032
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 38991805
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
2,2-dimethyl-N-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]propanamide
CID 30535421
N-[(2-methylphenyl)methyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 109063474
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686
N-(4-methylphenyl)-3-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 166193591
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46441181

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide (CID 8641874) is N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide is Cc1ccccc1CN1CCN(C(=O)c2cccc(S(=O)(=O)NC(C)(C)C)c2)CC1.
What is the InChIKey of N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is XPMMFOMRHZJFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-18-8-5-6-9-20(18)17-25-12-14-26(15-13-25)22(27)19-10-7-11-21(16-19)30(28,29)24-23(2,3)4/h5-11,16,24H,12-15,17H2,1-4H3.
What are the key properties of N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide?
N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 429.59 g/mol, XLogP of 3.03, 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-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 8641874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).