N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid

C30H31F3N4O4S — CID 44530140

IUPACN-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCN(Cc2cccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N4O2S.C2HF3O2/c1-31-16-5-17-32(19-18-31)21-22-6-2-8-25(20-22)23-11-13-26(14-12-23)30-35(33,34)27-10-3-7-24-9-4-15-29-28(24)27;3-2(4,5)1(6)7/h2-4,6-15,20,30H,5,16-19,21H2,1H3;(H,6,7)
InChIKeyREIMESOIHVZERG-UHFFFAOYSA-N
MW600.66 g/mol
LogP5.47
Rot. Bonds6

About N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid

N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44530140) has the molecular formula C30H31F3N4O4S and a molecular weight of 600.66 g/mol. Its IUPAC name is N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44530140
Molecular FormulaC30H31F3N4O4S
Molecular Weight600.66 g/mol
Exact Mass600.20
IUPAC NameN-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN1CCCN(Cc2cccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N4O2S.C2HF3O2/c1-31-16-5-17-32(19-18-31)21-22-6-2-8-25(20-22)23-11-13-26(14-12-23)30-35(33,34)27-10-3-7-24-9-4-15-29-28(24)27;3-2(4,5)1(6)7/h2-4,6-15,20,30H,5,16-19,21H2,1H3;(H,6,7)
InChIKeyREIMESOIHVZERG-UHFFFAOYSA-N
XLogP5.47
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid (CID 44530140) is N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is CN1CCCN(Cc2cccc(-c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is REIMESOIHVZERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S.C2HF3O2/c1-31-16-5-17-32(19-18-31)21-22-6-2-8-25(20-22)23-11-13-26(14-12-23)30-35(33,34)27-10-3-7-24-9-4-15-29-28(24)27;3-2(4,5)1(6)7/h2-4,6-15,20,30H,5,16-19,21H2,1H3;(H,6,7).
What are the key properties of N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid?
N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 600.66 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).