N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide

C17H18ClN3O2S2 — CID 50842741

IUPACN-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide
SMILESCc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C17H18ClN3O2S2/c1-10-8-15(21-20-10)16-11(2)24-12(3)17(16)25(22,23)19-9-13-4-6-14(18)7-5-13/h4-8,19H,9H2,1-3H3,(H,20,21)
InChIKeyQITAXTSUQSEUCQ-UHFFFAOYSA-N
MW395.94 g/mol
LogP4.20
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide

N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide (PubChem CID 50842741) has the molecular formula C17H18ClN3O2S2 and a molecular weight of 395.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide
PubChem CID50842741
Molecular FormulaC17H18ClN3O2S2
Molecular Weight395.94 g/mol
Exact Mass395.05
IUPAC NameN-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide
SMILESCc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C17H18ClN3O2S2/c1-10-8-15(21-20-10)16-11(2)24-12(3)17(16)25(22,23)19-9-13-4-6-14(18)7-5-13/h4-8,19H,9H2,1-3H3,(H,20,21)
InChIKeyQITAXTSUQSEUCQ-UHFFFAOYSA-N
XLogP4.20
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethyl-N-[(4-methylphenyl)methyl]-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50839536
2-chloro-N-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 43415395
N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 62533973
N-benzyl-2,5-dimethyl-4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50839413
1-(3-chlorophenyl)-4-[2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine
CID 50842835
N-[(4-ethoxyphenyl)methyl]-5-(5-methyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide
CID 20947504
N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 2800737
4-chloro-N-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide
CID 110732614
N-[(4-chlorophenyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 19680628
N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 107232097
3,5-dichloro-N-[(4-chlorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 21227266
6-chloro-N-[(4-chlorophenyl)methyl]pyridine-3-sulfonamide
CID 826869

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide (CID 50842741) is N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide is Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCc2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide?
The InChIKey is QITAXTSUQSEUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S2/c1-10-8-15(21-20-10)16-11(2)24-12(3)17(16)25(22,23)19-9-13-4-6-14(18)7-5-13/h4-8,19H,9H2,1-3H3,(H,20,21).
What are the key properties of N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide?
N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide has a molecular weight of 395.94 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2,5-dimethyl-4-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 50842741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).