N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

C16H22N2O4S2 — CID 100720654

IUPACN-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)NCCCOC3CCCC3)ccc21
InChIInChI=1S/C16H22N2O4S2/c1-18-14-8-7-13(11-15(14)23-16(18)19)24(20,21)17-9-4-10-22-12-5-2-3-6-12/h7-8,11-12,17H,2-6,9-10H2,1H3
InChIKeyHATJKTZHRVXEQD-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.23
Rot. Bonds7

About N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100720654) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100720654
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC NameN-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)NCCCOC3CCCC3)ccc21
InChIInChI=1S/C16H22N2O4S2/c1-18-14-8-7-13(11-15(14)23-16(18)19)24(20,21)17-9-4-10-22-12-5-2-3-6-12/h7-8,11-12,17H,2-6,9-10H2,1H3
InChIKeyHATJKTZHRVXEQD-UHFFFAOYSA-N
XLogP2.23
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100721189
N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720431
2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736148
N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100717919
3-amino-N-(2-cyclopentyloxyethyl)-4-methylbenzenesulfonamide
CID 63824236
3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide
CID 100724111
N-(4-cyclopentyloxyphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100732894
N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718974
3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100721474
N-[(2-ethoxyphenyl)methyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719493
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100741895
3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100719078

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100720654) is N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is Cn1c(=O)sc2cc(S(=O)(=O)NCCCOC3CCCC3)ccc21.
What is the InChIKey of N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is HATJKTZHRVXEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-18-14-8-7-13(11-15(14)23-16(18)19)24(20,21)17-9-4-10-22-12-5-2-3-6-12/h7-8,11-12,17H,2-6,9-10H2,1H3.
What are the key properties of N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 370.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100720654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).