4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C12H17F3N4O4S2 — CID 67225837

IUPAC4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCN1CCN(Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N4O4S2/c1-18-4-6-19(7-5-18)17-10-3-2-9(25(16,22)23)8-11(10)24(20,21)12(13,14)15/h2-3,8,17H,4-7H2,1H3,(H2,16,22,23)
InChIKeyUNUYLBNHPCLOHC-UHFFFAOYSA-N
MW402.42 g/mol
LogP0.20
Rot. Bonds4

About 4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 67225837) has the molecular formula C12H17F3N4O4S2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID67225837
Molecular FormulaC12H17F3N4O4S2
Molecular Weight402.42 g/mol
Exact Mass402.06
IUPAC Name4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCN1CCN(Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N4O4S2/c1-18-4-6-19(7-5-18)17-10-3-2-9(25(16,22)23)8-11(10)24(20,21)12(13,14)15/h2-3,8,17H,4-7H2,1H3,(H2,16,22,23)
InChIKeyUNUYLBNHPCLOHC-UHFFFAOYSA-N
XLogP0.20
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 67225837) is 4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CN1CCN(Nc2ccc(S(N)(=O)=O)cc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is UNUYLBNHPCLOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O4S2/c1-18-4-6-19(7-5-18)17-10-3-2-9(25(16,22)23)8-11(10)24(20,21)12(13,14)15/h2-3,8,17H,4-7H2,1H3,(H2,16,22,23).
What are the key properties of 4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 402.42 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 67225837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).