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

C19H27Cl2FN4O3S — CID 135319299

IUPAC4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1nn(C/C(F)=C/CN)c(C(C)O)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1.Cl
InChIInChI=1S/C19H26ClFN4O3S.ClH/c1-12-16(19(13(2)26)25(23-12)11-15(21)7-8-22)9-14-5-6-18(17(20)10-14)29(27,28)24(3)4;/h5-7,10,13,26H,8-9,11,22H2,1-4H3;1H/b15-7-;
InChIKeyMZGYYTLZWLKJSL-DFPPEFKWSA-N
MW481.42 g/mol
LogP2.97
Rot. Bonds8

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

4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 135319299) has the molecular formula C19H27Cl2FN4O3S and a molecular weight of 481.42 g/mol. Its IUPAC name is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID135319299
Molecular FormulaC19H27Cl2FN4O3S
Molecular Weight481.42 g/mol
Exact Mass480.12
IUPAC Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1nn(C/C(F)=C/CN)c(C(C)O)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1.Cl
InChIInChI=1S/C19H26ClFN4O3S.ClH/c1-12-16(19(13(2)26)25(23-12)11-15(21)7-8-22)9-14-5-6-18(17(20)10-14)29(27,28)24(3)4;/h5-7,10,13,26H,8-9,11,22H2,1-4H3;1H/b15-7-;
InChIKeyMZGYYTLZWLKJSL-DFPPEFKWSA-N
XLogP2.97
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 135319299) is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride is Cc1nn(C/C(F)=C/CN)c(C(C)O)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1.Cl.
What is the InChIKey of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is MZGYYTLZWLKJSL-DFPPEFKWSA-N. The full InChI is InChI=1S/C19H26ClFN4O3S.ClH/c1-12-16(19(13(2)26)25(23-12)11-15(21)7-8-22)9-14-5-6-18(17(20)10-14)29(27,28)24(3)4;/h5-7,10,13,26H,8-9,11,22H2,1-4H3;1H/b15-7-;.
What are the key properties of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride?
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 481.42 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 135319299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).