N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide

C27H29N5O2S2 — CID 168863257

IUPACN-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide
SMILESCN(C)CCN(C)c1cccc2nc(C(Cc3cccc(C#N)c3)NS(=O)(=O)c3ccccc3)sc12
InChIInChI=1S/C27H29N5O2S2/c1-31(2)15-16-32(3)25-14-8-13-23-26(25)35-27(29-23)24(18-20-9-7-10-21(17-20)19-28)30-36(33,34)22-11-5-4-6-12-22/h4-14,17,24,30H,15-16,18H2,1-3H3
InChIKeyGNGHWONMSKATMK-UHFFFAOYSA-N
MW519.70 g/mol
LogP4.43
Rot. Bonds10

About N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide

N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 168863257) has the molecular formula C27H29N5O2S2 and a molecular weight of 519.70 g/mol. Its IUPAC name is N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide
PubChem CID168863257
Molecular FormulaC27H29N5O2S2
Molecular Weight519.70 g/mol
Exact Mass519.18
IUPAC NameN-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide
SMILESCN(C)CCN(C)c1cccc2nc(C(Cc3cccc(C#N)c3)NS(=O)(=O)c3ccccc3)sc12
InChIInChI=1S/C27H29N5O2S2/c1-31(2)15-16-32(3)25-14-8-13-23-26(25)35-27(29-23)24(18-20-9-7-10-21(17-20)19-28)30-36(33,34)22-11-5-4-6-12-22/h4-14,17,24,30H,15-16,18H2,1-3H3
InChIKeyGNGHWONMSKATMK-UHFFFAOYSA-N
XLogP4.43
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.70
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(benzenesulfonamido)-2-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]-N'-hydroxybenzenecarboximidamide
CID 174229842
3-[2-amino-2-[7-[2-methoxyethyl(methyl)amino]-1,3-benzothiazol-2-yl]ethyl]benzonitrile;hydrochloride
CID 172805876
3-cyano-N-(1-phenylpropan-2-yl)benzenesulfonamide
CID 63010767
3-[2-(benzenesulfonamido)-2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide
CID 168874697
3-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103837026
3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]benzonitrile
CID 20628499
2-(benzenesulfonamido)-N-(3-cyanophenyl)propanamide
CID 51143303
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854782
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
N-[(3-cyanophenyl)methyl]-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 55580715
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide (CID 168863257) is N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide is CN(C)CCN(C)c1cccc2nc(C(Cc3cccc(C#N)c3)NS(=O)(=O)c3ccccc3)sc12.
What is the InChIKey of N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is GNGHWONMSKATMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S2/c1-31(2)15-16-32(3)25-14-8-13-23-26(25)35-27(29-23)24(18-20-9-7-10-21(17-20)19-28)30-36(33,34)22-11-5-4-6-12-22/h4-14,17,24,30H,15-16,18H2,1-3H3.
What are the key properties of N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide?
N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 519.70 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyanophenyl)-1-[7-[2-(dimethylamino)ethyl-methylamino]-1,3-benzothiazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 168863257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).