3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide

C16H20ClFN4O2S — CID 135318388

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1nn(C/C(F)=C/CN)c(Cl)c1-c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H20ClFN4O2S/c1-11-15(16(17)22(20-11)10-13(18)7-8-19)12-5-4-6-14(9-12)25(23,24)21(2)3/h4-7,9H,8,10,19H2,1-3H3/b13-7-
InChIKeyCYEZJQSFNIVXRY-QPEQYQDCSA-N
MW386.88 g/mol
LogP2.57
Rot. Bonds6

About 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 135318388) has the molecular formula C16H20ClFN4O2S and a molecular weight of 386.88 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID135318388
Molecular FormulaC16H20ClFN4O2S
Molecular Weight386.88 g/mol
Exact Mass386.10
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1nn(C/C(F)=C/CN)c(Cl)c1-c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H20ClFN4O2S/c1-11-15(16(17)22(20-11)10-13(18)7-8-19)12-5-4-6-14(9-12)25(23,24)21(2)3/h4-7,9H,8,10,19H2,1-3H3/b13-7-
InChIKeyCYEZJQSFNIVXRY-QPEQYQDCSA-N
XLogP2.57
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 1510476
N-[(2-chlorophenyl)methyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 6466638
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-3,4-dimethylbenzenesulfonamide
CID 6499785
4-chloro-N-[2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 15985981
N-[2-(4-chlorophenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 5123202
N-[2-(3,5-Dimethyl-pyrazol-1-yl)-propyl]-3,4-dimethyl-benzenesulfonamide
CID 6499786
4-(4-Chlorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550442
4-(4-Chloro-3-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550886
4-(4-Chloro-2-fluorobenzyl)-4-fluoro-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551106
4-(4-Chloro-2-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551107
2-(4-Chlorophenyl)-2-(1-((1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl) sulfonyl)piperidin-4-ylidene)acetonitrile
CID 86580544
4-(4-Chloro-2-fluorobenzylidene)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl) sulfonyl)piperidine
CID 86580704

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 135318388) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide is Cc1nn(C/C(F)=C/CN)c(Cl)c1-c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is CYEZJQSFNIVXRY-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H20ClFN4O2S/c1-11-15(16(17)22(20-11)10-13(18)7-8-19)12-5-4-6-14(9-12)25(23,24)21(2)3/h4-7,9H,8,10,19H2,1-3H3/b13-7-.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 386.88 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-3-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 135318388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).