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

C17H21Cl2FN4O2S — CID 135318404

IUPAC4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(Cl)nn1C/C(F)=C/CN
InChIInChI=1S/C17H21Cl2FN4O2S/c1-11-14(17(19)22-24(11)10-13(20)6-7-21)8-12-4-5-16(15(18)9-12)27(25,26)23(2)3/h4-6,9H,7-8,10,21H2,1-3H3/b13-6-
InChIKeyJVGFUIJEOZYTCW-MLPAPPSSSA-N
MW435.35 g/mol
LogP3.15
Rot. Bonds7

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

4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide (PubChem CID 135318404) has the molecular formula C17H21Cl2FN4O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide
PubChem CID135318404
Molecular FormulaC17H21Cl2FN4O2S
Molecular Weight435.35 g/mol
Exact Mass434.07
IUPAC Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(Cl)nn1C/C(F)=C/CN
InChIInChI=1S/C17H21Cl2FN4O2S/c1-11-14(17(19)22-24(11)10-13(20)6-7-21)8-12-4-5-16(15(18)9-12)27(25,26)23(2)3/h4-6,9H,7-8,10,21H2,1-3H3/b13-6-
InChIKeyJVGFUIJEOZYTCW-MLPAPPSSSA-N
XLogP3.15
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3,5-Dichloro-3'-[(Diethylamino)methyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)biphenyl-4-Sulfonamide
CID 54669606
2,6-Dichloro-N-(Difluoromethyl)-4-[3-(Piperidin-4-Yl)propyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 58561174
2,6-Dichloro-4-[3-(4-Methylpiperazin-1-Yl)propyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 58561326
US9156811, Ddd100807
CID 46179115
US9156811, Ddd88557
CID 58561138
US9156811, Ddd100144
CID 58561154
2,6-dichloro-N-(difluoromethyl)-4-(3-(1-methylpiperidin-4-yl)propyl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 58561169
US9156811, Ddd90146
CID 58561285
2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 118722359
2,6-dichloro-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 118722360
N-[(2-chlorophenyl)methyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 6466638
US9156811, Ddd100153
CID 46179207

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide (CID 135318404) is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide is Cc1c(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(Cl)nn1C/C(F)=C/CN.
What is the InChIKey of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide?
The InChIKey is JVGFUIJEOZYTCW-MLPAPPSSSA-N. The full InChI is InChI=1S/C17H21Cl2FN4O2S/c1-11-14(17(19)22-24(11)10-13(20)6-7-21)8-12-4-5-16(15(18)9-12)27(25,26)23(2)3/h4-6,9H,7-8,10,21H2,1-3H3/b13-6-.
What are the key properties of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide?
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide has a molecular weight of 435.35 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 135318404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).