N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide

C19H24N2O3S2 — CID 29038200

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc2sc(=O)[nH]c2c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24N2O3S2/c1-11(19-8-12-4-13(9-19)6-14(5-12)10-19)21-26(23,24)15-2-3-17-16(7-15)20-18(22)25-17/h2-3,7,11-14,21H,4-6,8-10H2,1H3,(H,20,22)/t11-,12?,13?,14?,19?/m0/s1
InChIKeyZFMVVQTUXXIOAR-NZWMYCLXSA-N
MW392.55 g/mol
LogP3.47
Rot. Bonds4

About N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide

N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide (PubChem CID 29038200) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide
PubChem CID29038200
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc2sc(=O)[nH]c2c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24N2O3S2/c1-11(19-8-12-4-13(9-19)6-14(5-12)10-19)21-26(23,24)15-2-3-17-16(7-15)20-18(22)25-17/h2-3,7,11-14,21H,4-6,8-10H2,1H3,(H,20,22)/t11-,12?,13?,14?,19?/m0/s1
InChIKeyZFMVVQTUXXIOAR-NZWMYCLXSA-N
XLogP3.47
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide (CID 29038200) is N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide is C[C@H](NS(=O)(=O)c1ccc2sc(=O)[nH]c2c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide?
The InChIKey is ZFMVVQTUXXIOAR-NZWMYCLXSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-11(19-8-12-4-13(9-19)6-14(5-12)10-19)21-26(23,24)15-2-3-17-16(7-15)20-18(22)25-17/h2-3,7,11-14,21H,4-6,8-10H2,1H3,(H,20,22)/t11-,12?,13?,14?,19?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide?
N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide has a molecular weight of 392.55 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-2-oxo-3H-1,3-benzothiazole-5-sulfonamide is sourced from PubChem (CID 29038200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).