N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

C21H22N4O4S2 — CID 100729480

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22N4O4S2/c1-13(2)24-17-11-10-16(12-18(17)30-21(24)27)31(28,29)22-19-14(3)23(4)25(20(19)26)15-8-6-5-7-9-15/h5-13,22H,1-4H3
InChIKeyZXADWSNUTFCENW-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.24
Rot. Bonds5

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100729480) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
PubChem CID100729480
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22N4O4S2/c1-13(2)24-17-11-10-16(12-18(17)30-21(24)27)31(28,29)22-19-14(3)23(4)25(20(19)26)15-8-6-5-7-9-15/h5-13,22H,1-4H3
InChIKeyZXADWSNUTFCENW-UHFFFAOYSA-N
XLogP3.24
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718194
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723450
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20858668
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9,10-dioxoanthracene-2-sulfonamide
CID 3636957
N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730465
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxofluorene-2-sulfonamide
CID 3658051
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 2133624
N-(3,5-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728193
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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfonylbenzenesulfonamide
CID 16644049

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100729480) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is Cc1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is ZXADWSNUTFCENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-13(2)24-17-11-10-16(12-18(17)30-21(24)27)31(28,29)22-19-14(3)23(4)25(20(19)26)15-8-6-5-7-9-15/h5-13,22H,1-4H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 458.57 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100729480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).