N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)

C25H31F6N3O6S — CID 91800782

IUPACN-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCCN1CCN(Cc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O2S.2C2HF3O2/c1-3-11-23-12-14-24(15-13-23)17-19-7-9-21(10-8-19)27(25,26)22-20-6-4-5-18(2)16-20;2*3-2(4,5)1(6)7/h4-10,16,22H,3,11-15,17H2,1-2H3;2*(H,6,7)
InChIKeyBVOJLUFVMGEFIM-UHFFFAOYSA-N
MW615.59 g/mol
LogP4.59
Rot. Bonds7

About N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)

N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 91800782) has the molecular formula C25H31F6N3O6S and a molecular weight of 615.59 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID91800782
Molecular FormulaC25H31F6N3O6S
Molecular Weight615.59 g/mol
Exact Mass615.18
IUPAC NameN-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCCN1CCN(Cc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O2S.2C2HF3O2/c1-3-11-23-12-14-24(15-13-23)17-19-7-9-21(10-8-19)27(25,26)22-20-6-4-5-18(2)16-20;2*3-2(4,5)1(6)7/h4-10,16,22H,3,11-15,17H2,1-2H3;2*(H,6,7)
InChIKeyBVOJLUFVMGEFIM-UHFFFAOYSA-N
XLogP4.59
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.59
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 91800782) is N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) is CCCN1CCN(Cc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BVOJLUFVMGEFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S.2C2HF3O2/c1-3-11-23-12-14-24(15-13-23)17-19-7-9-21(10-8-19)27(25,26)22-20-6-4-5-18(2)16-20;2*3-2(4,5)1(6)7/h4-10,16,22H,3,11-15,17H2,1-2H3;2*(H,6,7).
What are the key properties of N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?
N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 615.59 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 91800782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).