N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

C20H24N2O4S2 — CID 100738138

IUPACN-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)COc3ccc(C)cc3)ccc21
InChIInChI=1S/C20H24N2O4S2/c1-4-11-22-18-10-9-17(12-19(18)27-20(22)23)28(24,25)21-15(3)13-26-16-7-5-14(2)6-8-16/h5-10,12,15,21H,4,11,13H2,1-3H3/t15-/m0/s1
InChIKeyNTWPKYRANSNHDE-HNNXBMFYSA-N
MW420.56 g/mol
LogP3.53
Rot. Bonds8

About N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100738138) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
PubChem CID100738138
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC NameN-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)COc3ccc(C)cc3)ccc21
InChIInChI=1S/C20H24N2O4S2/c1-4-11-22-18-10-9-17(12-19(18)27-20(22)23)28(24,25)21-15(3)13-26-16-7-5-14(2)6-8-16/h5-10,12,15,21H,4,11,13H2,1-3H3/t15-/m0/s1
InChIKeyNTWPKYRANSNHDE-HNNXBMFYSA-N
XLogP3.53
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726152
3-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720731
3-[(2-chlorophenyl)methyl]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756382
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
N-[(4-methylphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075124
2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 133220456
N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 133207661
N-(5-methyl-2-pyridinyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075107
N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736532
3-methyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720711
N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738440
3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 100718837

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 100738138) is N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)COc3ccc(C)cc3)ccc21.
What is the InChIKey of N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is NTWPKYRANSNHDE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-4-11-22-18-10-9-17(12-19(18)27-20(22)23)28(24,25)21-15(3)13-26-16-7-5-14(2)6-8-16/h5-10,12,15,21H,4,11,13H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 420.56 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100738138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).