N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C30H24F3N3O5S2 — CID 70096877

IUPACN-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)c2nc3ccccc3s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H23N3O3S2.C2HF3O2/c29-18-19-10-12-22(13-11-19)26(27(32)28-30-24-8-4-5-9-25(24)35-28)31-36(33,34)23-16-14-21(15-17-23)20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-17,26,31H,18,29H2;(H,6,7)
InChIKeyZQUIVIUXFSARSZ-UHFFFAOYSA-N
MW627.67 g/mol
LogP5.96
Rot. Bonds8

About N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 70096877) has the molecular formula C30H24F3N3O5S2 and a molecular weight of 627.67 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID70096877
Molecular FormulaC30H24F3N3O5S2
Molecular Weight627.67 g/mol
Exact Mass627.11
IUPAC NameN-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)c2nc3ccccc3s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H23N3O3S2.C2HF3O2/c29-18-19-10-12-22(13-11-19)26(27(32)28-30-24-8-4-5-9-25(24)35-28)31-36(33,34)23-16-14-21(15-17-23)20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-17,26,31H,18,29H2;(H,6,7)
InChIKeyZQUIVIUXFSARSZ-UHFFFAOYSA-N
XLogP5.96
TPSA139.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 70096877) is N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid is NCc1ccc(C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)c2nc3ccccc3s2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZQUIVIUXFSARSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S2.C2HF3O2/c29-18-19-10-12-22(13-11-19)26(27(32)28-30-24-8-4-5-9-25(24)35-28)31-36(33,34)23-16-14-21(15-17-23)20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-17,26,31H,18,29H2;(H,6,7).
What are the key properties of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 627.67 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-4-phenylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70096877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).