N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide

C23H31N3O3S — CID 55453057

IUPACN-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCN(C)CC1c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-17-11-12-19(30(28,29)24-23(2,3)4)15-20(17)22(27)26-14-13-25(5)16-21(26)18-9-7-6-8-10-18/h6-12,15,21,24H,13-14,16H2,1-5H3
InChIKeyUECQRQNHPGUAKC-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.20
Rot. Bonds4

About N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide

N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide (PubChem CID 55453057) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide
PubChem CID55453057
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCN(C)CC1c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-17-11-12-19(30(28,29)24-23(2,3)4)15-20(17)22(27)26-14-13-25(5)16-21(26)18-9-7-6-8-10-18/h6-12,15,21,24H,13-14,16H2,1-5H3
InChIKeyUECQRQNHPGUAKC-UHFFFAOYSA-N
XLogP3.20
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide (CID 55453057) is N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCN(C)CC1c1ccccc1.
What is the InChIKey of N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide?
The InChIKey is UECQRQNHPGUAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-17-11-12-19(30(28,29)24-23(2,3)4)15-20(17)22(27)26-14-13-25(5)16-21(26)18-9-7-6-8-10-18/h6-12,15,21,24H,13-14,16H2,1-5H3.
What are the key properties of N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide?
N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide has a molecular weight of 429.59 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 55453057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).