N,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one

C28H26N2O3S — CID 45049586

IUPACN,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2ccccc21.c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C21H21N.C7H5NO3S/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-15H,16-18H2;1-4H,(H,8,9)
InChIKeyRVNHHEOWEXRNKZ-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.01
Rot. Bonds6

About N,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one

N,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 45049586) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is N,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound NameN,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID45049586
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC NameN,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2ccccc21.c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C21H21N.C7H5NO3S/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-15H,16-18H2;1-4H,(H,8,9)
InChIKeyRVNHHEOWEXRNKZ-UHFFFAOYSA-N
XLogP5.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
CID 67677158
CID 67677158
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
CID 173439945
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
CID 174881995
CID 174881995
disodium;1,1-dioxo-1,2-benzothiazol-3-one;difluoride
CID 174471763

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of N,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one (CID 45049586) is N,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for N,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for N,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2ccccc21.c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is RVNHHEOWEXRNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N.C7H5NO3S/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-15H,16-18H2;1-4H,(H,8,9).
What are the key properties of N,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one?
N,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 470.59 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1-phenylmethanamine;1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 45049586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).