N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

C24H31N3O3S2 — CID 133207640

IUPACN-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NC(C)c3ccc(N4CCC(C)CC4)cc3)ccc21
InChIInChI=1S/C24H31N3O3S2/c1-4-13-27-22-10-9-21(16-23(22)31-24(27)28)32(29,30)25-18(3)19-5-7-20(8-6-19)26-14-11-17(2)12-15-26/h5-10,16-18,25H,4,11-15H2,1-3H3
InChIKeySULGNUILLMHHBE-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.75
Rot. Bonds7

About N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 133207640) has the molecular formula C24H31N3O3S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
PubChem CID133207640
Molecular FormulaC24H31N3O3S2
Molecular Weight473.66 g/mol
Exact Mass473.18
IUPAC NameN-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NC(C)c3ccc(N4CCC(C)CC4)cc3)ccc21
InChIInChI=1S/C24H31N3O3S2/c1-4-13-27-22-10-9-21(16-23(22)31-24(27)28)32(29,30)25-18(3)19-5-7-20(8-6-19)26-14-11-17(2)12-15-26/h5-10,16-18,25H,4,11-15H2,1-3H3
InChIKeySULGNUILLMHHBE-UHFFFAOYSA-N
XLogP4.75
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133234607
3-[(4-chlorophenyl)methyl]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753105
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733167
3-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756428
3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 100743213
3-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 125059084
2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 133220456
3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100727583
N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 133207661
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 100696059
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 56921459

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 133207640) is N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)NC(C)c3ccc(N4CCC(C)CC4)cc3)ccc21.
What is the InChIKey of N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is SULGNUILLMHHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S2/c1-4-13-27-22-10-9-21(16-23(22)31-24(27)28)32(29,30)25-18(3)19-5-7-20(8-6-19)26-14-11-17(2)12-15-26/h5-10,16-18,25H,4,11-15H2,1-3H3.
What are the key properties of N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 473.66 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133207640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).