N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide

C17H18N4O3S2 — CID 37043981

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1cccc(C(=O)NCCNc2nc3ccccc3s2)c1
InChIInChI=1S/C17H18N4O3S2/c1-26(23,24)21-13-6-4-5-12(11-13)16(22)18-9-10-19-17-20-14-7-2-3-8-15(14)25-17/h2-8,11,21H,9-10H2,1H3,(H,18,22)(H,19,20)
InChIKeyWAJYOQPYHLZJAP-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.51
Rot. Bonds7

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide (PubChem CID 37043981) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide
PubChem CID37043981
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1cccc(C(=O)NCCNc2nc3ccccc3s2)c1
InChIInChI=1S/C17H18N4O3S2/c1-26(23,24)21-13-6-4-5-12(11-13)16(22)18-9-10-19-17-20-14-7-2-3-8-15(14)25-17/h2-8,11,21H,9-10H2,1H3,(H,18,22)(H,19,20)
InChIKeyWAJYOQPYHLZJAP-UHFFFAOYSA-N
XLogP2.51
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(methanesulfonamido)benzamide
CID 43069950
3-(methanesulfonamido)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275762
3-(methanesulfonamido)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 35994079
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55635743
N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 35993607
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-benzothiazole-2-carboxamide
CID 71724918
3-(methanesulfonamido)-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 94559214
3-(1,3-benzothiazol-2-ylamino)benzamide
CID 103602868
N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide
CID 7578996
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]pyrazine-2-carboxamide
CID 47027909

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide (CID 37043981) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide is CS(=O)(=O)Nc1cccc(C(=O)NCCNc2nc3ccccc3s2)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide?
The InChIKey is WAJYOQPYHLZJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-26(23,24)21-13-6-4-5-12(11-13)16(22)18-9-10-19-17-20-14-7-2-3-8-15(14)25-17/h2-8,11,21H,9-10H2,1H3,(H,18,22)(H,19,20).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide has a molecular weight of 390.49 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(methanesulfonamido)benzamide is sourced from PubChem (CID 37043981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).