N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide

C20H22ClN3O3S — CID 142750342

IUPACN-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide
SMILESCc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)n1C
InChIInChI=1S/C20H22ClN3O3S/c1-13(2)19-14(3)23(4)24(20(19)25)17-8-10-18(11-9-17)28(26,27)22-16-7-5-6-15(21)12-16/h5-13,22H,1-4H3
InChIKeyXXGOUSWTNAXAHJ-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.06
Rot. Bonds5

About N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide

N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide (PubChem CID 142750342) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide
PubChem CID142750342
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC NameN-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide
SMILESCc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)n1C
InChIInChI=1S/C20H22ClN3O3S/c1-13(2)19-14(3)23(4)24(20(19)25)17-8-10-18(11-9-17)28(26,27)22-16-7-5-6-15(21)12-16/h5-13,22H,1-4H3
InChIKeyXXGOUSWTNAXAHJ-UHFFFAOYSA-N
XLogP4.06
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 142750208
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methylnaphthalen-1-yl)benzenesulfonamide
CID 142750205
methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate
CID 142750332
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide
CID 142750223
N-(3-chlorophenyl)-4-(1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 91937827
N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide
CID 142750302
N-(3-chlorophenyl)-4-iodobenzenesulfonamide
CID 3419372
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 142750349
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
N-(3-chlorophenyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzenesulfonamide
CID 16644480
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonamide
CID 142750254
N-(3-chlorophenyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 17016382

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide (CID 142750342) is N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide is Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)n1C.
What is the InChIKey of N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide?
The InChIKey is XXGOUSWTNAXAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-13(2)19-14(3)23(4)24(20(19)25)17-8-10-18(11-9-17)28(26,27)22-16-7-5-6-15(21)12-16/h5-13,22H,1-4H3.
What are the key properties of N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide?
N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide has a molecular weight of 419.93 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 142750342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).