N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

C20H25N3O3S2 — CID 100733501

IUPACN-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)NCCCN(C)c3ccccc3)ccc21
InChIInChI=1S/C20H25N3O3S2/c1-15(2)23-18-11-10-17(14-19(18)27-20(23)24)28(25,26)21-12-7-13-22(3)16-8-5-4-6-9-16/h4-6,8-11,14-15,21H,7,12-13H2,1-3H3
InChIKeyQGQZYBWWXAIDNR-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.45
Rot. Bonds8

About N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100733501) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
PubChem CID100733501
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC NameN-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)NCCCN(C)c3ccccc3)ccc21
InChIInChI=1S/C20H25N3O3S2/c1-15(2)23-18-11-10-17(14-19(18)27-20(23)24)28(25,26)21-12-7-13-22(3)16-8-5-4-6-9-16/h4-6,8-11,14-15,21H,7,12-13H2,1-3H3
InChIKeyQGQZYBWWXAIDNR-UHFFFAOYSA-N
XLogP3.45
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide 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

2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730787
2-oxo-N-(1-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207567
2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100729456
N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736577
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728487
N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729148
N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100731983
N-[(1R)-1-(2-methylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733682
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729480
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100727751
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(N-methylanilino)propyl]benzenesulfonamide
CID 100540791

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100733501) is N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is CC(C)n1c(=O)sc2cc(S(=O)(=O)NCCCN(C)c3ccccc3)ccc21.
What is the InChIKey of N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is QGQZYBWWXAIDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-15(2)23-18-11-10-17(14-19(18)27-20(23)24)28(25,26)21-12-7-13-22(3)16-8-5-4-6-9-16/h4-6,8-11,14-15,21H,7,12-13H2,1-3H3.
What are the key properties of N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 419.57 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100733501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).