N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide

C22H31FN4O2S — CID 43957129

IUPACN-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(C)CC2)ccc1F
InChIInChI=1S/C22H31FN4O2S/c1-17-15-20(9-10-21(17)23)30(28,29)24-16-22(27-13-11-26(4)12-14-27)18-5-7-19(8-6-18)25(2)3/h5-10,15,22,24H,11-14,16H2,1-4H3
InChIKeySUMDKFOZNJHOMZ-UHFFFAOYSA-N
MW434.58 g/mol
LogP2.47
Rot. Bonds7

About N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide

N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 43957129) has the molecular formula C22H31FN4O2S and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID43957129
Molecular FormulaC22H31FN4O2S
Molecular Weight434.58 g/mol
Exact Mass434.22
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(C)CC2)ccc1F
InChIInChI=1S/C22H31FN4O2S/c1-17-15-20(9-10-21(17)23)30(28,29)24-16-22(27-13-11-26(4)12-14-27)18-5-7-19(8-6-18)25(2)3/h5-10,15,22,24H,11-14,16H2,1-4H3
InChIKeySUMDKFOZNJHOMZ-UHFFFAOYSA-N
XLogP2.47
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide (CID 43957129) is N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(C)CC2)ccc1F.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is SUMDKFOZNJHOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2S/c1-17-15-20(9-10-21(17)23)30(28,29)24-16-22(27-13-11-26(4)12-14-27)18-5-7-19(8-6-18)25(2)3/h5-10,15,22,24H,11-14,16H2,1-4H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 434.58 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 43957129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).