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

C24H31N3O3S2 — CID 100733167

IUPACN-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCC1CCN(c2ccc([C@@H](C)NS(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)cc2)CC1
InChIInChI=1S/C24H31N3O3S2/c1-16(2)27-22-10-9-21(15-23(22)31-24(27)28)32(29,30)25-18(4)19-5-7-20(8-6-19)26-13-11-17(3)12-14-26/h5-10,15-18,25H,11-14H2,1-4H3/t18-/m1/s1
InChIKeyCJEQUDZISLCXSL-GOSISDBHSA-N
MW473.66 g/mol
LogP4.92
Rot. Bonds6

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

N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100733167) has the molecular formula C24H31N3O3S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
PubChem CID100733167
Molecular FormulaC24H31N3O3S2
Molecular Weight473.66 g/mol
Exact Mass473.18
IUPAC NameN-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCC1CCN(c2ccc([C@@H](C)NS(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)cc2)CC1
InChIInChI=1S/C24H31N3O3S2/c1-16(2)27-22-10-9-21(15-23(22)31-24(27)28)32(29,30)25-18(4)19-5-7-20(8-6-19)26-13-11-17(3)12-14-26/h5-10,15-18,25H,11-14H2,1-4H3/t18-/m1/s1
InChIKeyCJEQUDZISLCXSL-GOSISDBHSA-N
XLogP4.92
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.92
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
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 133207640
3-[(4-chlorophenyl)methyl]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753105
3-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756428
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133186085
4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 100696059
3-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 125059084
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 56921459
3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 100743213
N-[(1R)-1-(2-methylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733682
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100732739
N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100731983

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100733167) is N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is CC1CCN(c2ccc([C@@H](C)NS(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)cc2)CC1.
What is the InChIKey of N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is CJEQUDZISLCXSL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31N3O3S2/c1-16(2)27-22-10-9-21(15-23(22)31-24(27)28)32(29,30)25-18(4)19-5-7-20(8-6-19)26-13-11-17(3)12-14-26/h5-10,15-18,25H,11-14H2,1-4H3/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 473.66 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100733167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).