2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

C19H22N2O3S2 — CID 100730787

IUPAC2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)NCCCc3ccccc3)ccc21
InChIInChI=1S/C19H22N2O3S2/c1-14(2)21-17-11-10-16(13-18(17)25-19(21)22)26(23,24)20-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3
InChIKeyTVMITEWMNYRHHU-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.56
Rot. Bonds7

About 2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100730787) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
PubChem CID100730787
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)NCCCc3ccccc3)ccc21
InChIInChI=1S/C19H22N2O3S2/c1-14(2)21-17-11-10-16(13-18(17)25-19(21)22)26(23,24)20-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3
InChIKeyTVMITEWMNYRHHU-UHFFFAOYSA-N
XLogP3.56
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736520
N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733501
2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100729456
2-oxo-N-(1-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207567
N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720431
N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729148
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736532
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100734285
N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728487
N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100731983
N-[(1R)-1-(2-methylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733682

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100730787) is 2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is CC(C)n1c(=O)sc2cc(S(=O)(=O)NCCCc3ccccc3)ccc21.
What is the InChIKey of 2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is TVMITEWMNYRHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-14(2)21-17-11-10-16(13-18(17)25-19(21)22)26(23,24)20-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3.
What are the key properties of 2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 390.53 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100730787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).