4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone

C37H37ClN6O4S — CID 163986242

IUPAC4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)Cl)cc1.CC(=O)c1cccc(CNCc2ccccc2-n2cccn2)c1.NCc1ccccc1-n1cccn1
InChIInChI=1S/C19H19N3O.C10H11N3.C8H7ClO3S/c1-15(23)17-8-4-6-16(12-17)13-20-14-18-7-2-3-9-19(18)22-11-5-10-21-22;11-8-9-4-1-2-5-10(9)13-7-3-6-12-13;1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-12,20H,13-14H2,1H3;1-7H,8,11H2;2-5H,1H3
InChIKeyTWPNQFGIXOHSEN-UHFFFAOYSA-N
MW697.26 g/mol
LogP6.51
Rot. Bonds10

About 4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone

4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone (PubChem CID 163986242) has the molecular formula C37H37ClN6O4S and a molecular weight of 697.26 g/mol. Its IUPAC name is 4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone
PubChem CID163986242
Molecular FormulaC37H37ClN6O4S
Molecular Weight697.26 g/mol
Exact Mass696.23
IUPAC Name4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)Cl)cc1.CC(=O)c1cccc(CNCc2ccccc2-n2cccn2)c1.NCc1ccccc1-n1cccn1
InChIInChI=1S/C19H19N3O.C10H11N3.C8H7ClO3S/c1-15(23)17-8-4-6-16(12-17)13-20-14-18-7-2-3-9-19(18)22-11-5-10-21-22;11-8-9-4-1-2-5-10(9)13-7-3-6-12-13;1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-12,20H,13-14H2,1H3;1-7H,8,11H2;2-5H,1H3
InChIKeyTWPNQFGIXOHSEN-UHFFFAOYSA-N
XLogP6.51
TPSA141.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.26
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenol
CID 47067947
N-[(2-pyrazol-1-ylphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 61165719
1-(2-pyrazol-1-ylphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 61167894
N-[(3,5-dimethoxyphenyl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine
CID 51089946
methyl 2-[(2-pyrazol-1-ylphenyl)methylamino]acetate
CID 61167303
N-methyl-3-[(2-pyrazol-1-ylphenyl)methylamino]propanamide
CID 62324592
N-[(2-pyrazol-1-ylphenyl)methyl]methanesulfonamide
CID 47454487
4-amino-3-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 81087122
N-[(2-fluorophenyl)methyl]-1-(2-pyrazol-1-ylphenyl)methanamine
CID 61167301
1-(3-amino-4-pyrazol-1-ylphenyl)ethanone
CID 124702914
2-fluoro-N-[(2-pyrazol-1-ylphenyl)methyl]ethanamine
CID 80693727
4-amino-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 61166353

Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone?
The IUPAC name of 4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone (CID 163986242) is 4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone.
What is the SMILES notation for 4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone?
The canonical SMILES for 4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)Cl)cc1.CC(=O)c1cccc(CNCc2ccccc2-n2cccn2)c1.NCc1ccccc1-n1cccn1.
What is the InChIKey of 4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone?
The InChIKey is TWPNQFGIXOHSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O.C10H11N3.C8H7ClO3S/c1-15(23)17-8-4-6-16(12-17)13-20-14-18-7-2-3-9-19(18)22-11-5-10-21-22;11-8-9-4-1-2-5-10(9)13-7-3-6-12-13;1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-12,20H,13-14H2,1H3;1-7H,8,11H2;2-5H,1H3.
What are the key properties of 4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone?
4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone has a molecular weight of 697.26 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzenesulfonyl chloride;(2-pyrazol-1-ylphenyl)methanamine;1-[3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]phenyl]ethanone is sourced from PubChem (CID 163986242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).